GENERAL INFO

Title: pyrimisulfan_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430957
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: -1835.01928908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5176 1.0229 5.9397 7.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928908 Eh
Zero-point correction 0.356416 Eh
Thermal correction to Energy 0.383779 Eh
Thermal correction to Enthalpy 0.384723 Eh
Thermal correction to Gibbs Free Energy 0.297371 Eh
Sum of electronic and zero-point Energies -1834.662873 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 -1834.721918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5176 1.0229 5.9397 7.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928908 Eh

Energy Value Units
HF -1835.0192891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5176 1.0229 5.9397 7.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928908 Eh

Energy Value Units
HF -1835.0192891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5176 1.0229 5.9397 7.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.16988747 Eh

Energy Value Units
HF -1835.1698875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4836 0.8102 5.7235 7.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0482 -165.3152 -179.2678 -0.2279 -13.7185 2.3161

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