GENERAL INFO

Title: 000134912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1002.07149272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7541 2.9847 -0.0004 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9031 -84.7807 -100.3370 -2.1340 0.0029 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1002.07149916 Eh
Zero-point correction 0.166896 Eh
Thermal correction to Energy 0.178970 Eh
Thermal correction to Enthalpy 0.179914 Eh
Thermal correction to Gibbs Free Energy 0.128181 Eh
Sum of electronic and zero-point Energies -1001.904603 Eh
Sum of electronic and thermal Energies -1001.892530 Eh
Sum of electronic and thermal Enthalpies -1001.891585 Eh
Sum of electronic and thermal Free Energies -1001.943318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8230 -2.9431 0.0004 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6172 -84.8014 -100.3370 2.5880 -0.0031 -0.0010

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