GENERAL INFO

Title: 000195275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118652
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: -1002.00216469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 3.9537 0.1938 4.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8854 -89.1154 -96.7232 -11.7095 0.0008 -0.1345

JOB |

Energies

Energy Value Units
SCF Done: -1002.00217490 Eh
Zero-point correction 0.165967 Eh
Thermal correction to Energy 0.178135 Eh
Thermal correction to Enthalpy 0.179079 Eh
Thermal correction to Gibbs Free Energy 0.127536 Eh
Sum of electronic and zero-point Energies -1001.836208 Eh
Sum of electronic and thermal Energies -1001.824040 Eh
Sum of electronic and thermal Enthalpies -1001.823095 Eh
Sum of electronic and thermal Free Energies -1001.874639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9817 4.0007 0.0010 4.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4801 -88.3958 -96.7089 12.6783 -0.0061 0.0017

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