GENERAL INFO

Title: pyrimisulfan_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430959
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H19F2N3O6S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1835.02187769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 -3.5065 -0.4950 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8004 -168.9754 -170.9833 4.8339 -10.0189 -4.0934

JOB |

Energies

Energy Value Units
SCF Done: -1835.02187769 Eh
Zero-point correction 0.356563 Eh
Thermal correction to Energy 0.383771 Eh
Thermal correction to Enthalpy 0.384715 Eh
Thermal correction to Gibbs Free Energy 0.298646 Eh
Sum of electronic and zero-point Energies -1834.665315 Eh
Sum of electronic and thermal Energies -1834.638107 Eh
Sum of electronic and thermal Enthalpies -1834.637163 Eh
Sum of electronic and thermal Free Energies -1834.723231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 -3.5065 -0.4950 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8004 -168.9754 -170.9833 4.8339 -10.0189 -4.0934

JOB |

Energies

Energy Value Units
SCF Done: -1835.02187769 Eh

Energy Value Units
HF -1835.0218777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 -3.5065 -0.4950 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8004 -168.9754 -170.9833 4.8339 -10.0189 -4.0934

JOB |

Energies

Energy Value Units
SCF Done: -1835.02187769 Eh

Energy Value Units
HF -1835.0218777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 -3.5065 -0.4950 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8004 -168.9754 -170.9833 4.8339 -10.0189 -4.0934

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1835.17049182 Eh

Energy Value Units
HF -1835.1704918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 -3.2845 -0.4442 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2980 -168.3430 -169.6027 4.7007 -9.2217 -3.9792

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