GENERAL INFO

Title: Dazomet_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H10N2S2
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: -1102.57536877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6982 3.2699 -0.7703 5.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9267 -67.0517 -69.2773 6.0399 -2.1271 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -1102.57536877 Eh
Zero-point correction 0.154495 Eh
Thermal correction to Energy 0.164330 Eh
Thermal correction to Enthalpy 0.165275 Eh
Thermal correction to Gibbs Free Energy 0.118788 Eh
Sum of electronic and zero-point Energies -1102.420874 Eh
Sum of electronic and thermal Energies -1102.411038 Eh
Sum of electronic and thermal Enthalpies -1102.410094 Eh
Sum of electronic and thermal Free Energies -1102.456581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6982 3.2699 -0.7703 5.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9267 -67.0517 -69.2773 6.0398 -2.1271 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -1102.57536877 Eh

Energy Value Units
HF -1102.5753688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6982 3.2699 -0.7703 5.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9267 -67.0517 -69.2773 6.0399 -2.1271 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -1102.57536877 Eh

Energy Value Units
HF -1102.5753688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6982 3.2699 -0.7703 5.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9267 -67.0517 -69.2773 6.0399 -2.1271 0.2500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1102.60832604 Eh

Energy Value Units
HF -1102.608326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6421 3.1675 -0.7639 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4376 -66.8736 -69.0938 5.7676 -2.0521 0.2138

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