GENERAL INFO

Title: 000292715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2S3
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: -1573.23244112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5960 1.6604 -0.1415 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5914 -93.3312 -95.4545 3.6776 -1.3289 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1573.23240574 Eh
Zero-point correction 0.115569 Eh
Thermal correction to Energy 0.127586 Eh
Thermal correction to Enthalpy 0.128530 Eh
Thermal correction to Gibbs Free Energy 0.075518 Eh
Sum of electronic and zero-point Energies -1573.116836 Eh
Sum of electronic and thermal Energies -1573.104820 Eh
Sum of electronic and thermal Enthalpies -1573.103875 Eh
Sum of electronic and thermal Free Energies -1573.156887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 1.7109 -0.0026 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1489 -92.7408 -95.4868 -6.5631 -0.0176 -0.0068

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