GENERAL INFO

Title: 000095176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 S 1
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: -924.663214931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1313 4.0501 0.0001 5.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8939 -71.0343 -84.0124 -11.5804 -0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -924.663215059 Eh
Zero-point correction 0.129207 Eh
Thermal correction to Energy 0.140611 Eh
Thermal correction to Enthalpy 0.141556 Eh
Thermal correction to Gibbs Free Energy 0.089760 Eh
Sum of electronic and zero-point Energies -924.534008 Eh
Sum of electronic and thermal Energies -924.522604 Eh
Sum of electronic and thermal Enthalpies -924.521659 Eh
Sum of electronic and thermal Free Energies -924.573455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1260 -4.0542 0.0001 5.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9064 -71.8674 -84.0124 -12.5894 0.0010 0.0003

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