GENERAL INFO

Title: 000220471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1445.30110057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8321 2.8734 -2.9513 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0285 -119.4087 -121.2932 -10.6193 4.6328 2.0761

JOB |

Energies

Energy Value Units
SCF Done: -1445.30124240 Eh
Zero-point correction 0.227226 Eh
Thermal correction to Energy 0.242416 Eh
Thermal correction to Enthalpy 0.243360 Eh
Thermal correction to Gibbs Free Energy 0.183017 Eh
Sum of electronic and zero-point Energies -1445.074016 Eh
Sum of electronic and thermal Energies -1445.058826 Eh
Sum of electronic and thermal Enthalpies -1445.057882 Eh
Sum of electronic and thermal Free Energies -1445.118225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 -3.8473 1.4716 4.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2395 -119.0478 -118.6911 11.3110 0.2590 0.7063

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