GENERAL INFO

Title: pyrimisulfan_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430956
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: -1835.01928916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 1.0267 5.9404 7.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9924 -166.3044 -180.7234 0.2444 -14.5436 2.8335

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928916 Eh
Zero-point correction 0.356415 Eh
Thermal correction to Energy 0.383779 Eh
Thermal correction to Enthalpy 0.384724 Eh
Thermal correction to Gibbs Free Energy 0.297361 Eh
Sum of electronic and zero-point Energies -1834.662874 Eh
Sum of electronic and thermal Energies -1834.635510 Eh
Sum of electronic and thermal Enthalpies -1834.634566 Eh
Sum of electronic and thermal Free Energies -1834.721928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 1.0267 5.9404 7.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9924 -166.3044 -180.7233 0.2444 -14.5436 2.8335

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928916 Eh

Energy Value Units
HF -1835.0192892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 1.0267 5.9404 7.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9924 -166.3044 -180.7234 0.2444 -14.5436 2.8335

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928916 Eh

Energy Value Units
HF -1835.0192892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 1.0267 5.9404 7.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9924 -166.3044 -180.7234 0.2444 -14.5436 2.8335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.16989520 Eh

Energy Value Units
HF -1835.1698952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4833 0.8139 5.7241 7.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0384 -165.3217 -179.2657 -0.2433 -13.7193 2.3173

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