GENERAL INFO

Title: pyrimisulfan_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430955
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: -1835.01928913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5158 1.0293 5.9394 7.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928913 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 0.297357 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 -1834.634565 Eh
Sum of electronic and thermal Free Energies -1834.721932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5158 1.0293 5.9394 7.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928913 Eh

Energy Value Units
HF -1835.0192891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5158 1.0293 5.9394 7.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267

JOB |

Energies

Energy Value Units
SCF Done: -1835.01928913 Eh

Energy Value Units
HF -1835.0192891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5158 1.0293 5.9394 7.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.16989436 Eh

Energy Value Units
HF -1835.1698944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4822 0.8164 5.7233 7.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0259 -165.3297 -179.2617 -0.2583 -13.7192 2.3108

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