GENERAL INFO

Title: dithianon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400522
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H4N2O2S2
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: -1592.43424836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1024 0.0002 -1.2446 8.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4255 -144.9375 -129.4478 0.0013 -15.5185 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1592.43424836 Eh
Zero-point correction 0.142984 Eh
Thermal correction to Energy 0.159604 Eh
Thermal correction to Enthalpy 0.160548 Eh
Thermal correction to Gibbs Free Energy 0.097365 Eh
Sum of electronic and zero-point Energies -1592.291265 Eh
Sum of electronic and thermal Energies -1592.274644 Eh
Sum of electronic and thermal Enthalpies -1592.273700 Eh
Sum of electronic and thermal Free Energies -1592.336883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1024 0.0002 -1.2446 8.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4255 -144.9375 -129.4478 0.0013 -15.5185 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1592.43424836 Eh

Energy Value Units
HF -1592.4342484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1024 0.0002 -1.2446 8.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4255 -144.9375 -129.4478 0.0013 -15.5185 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1592.43424836 Eh

Energy Value Units
HF -1592.4342484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1024 0.0002 -1.2446 8.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4255 -144.9375 -129.4478 0.0013 -15.5185 0.0015

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1592.50604020 Eh

Energy Value Units
HF -1592.5060402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1222 0.0002 -1.3290 8.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7009 -144.2451 -128.7461 0.0014 -15.6152 0.0015

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