GENERAL INFO

Title: 000198657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -777.317163812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9776 0.3176 0.1068 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8729 -52.3718 -70.5622 8.2723 0.0195 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -777.317192224 Eh
Zero-point correction 0.116319 Eh
Thermal correction to Energy 0.124570 Eh
Thermal correction to Enthalpy 0.125514 Eh
Thermal correction to Gibbs Free Energy 0.083425 Eh
Sum of electronic and zero-point Energies -777.200873 Eh
Sum of electronic and thermal Energies -777.192622 Eh
Sum of electronic and thermal Enthalpies -777.191678 Eh
Sum of electronic and thermal Free Energies -777.233767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8394 1.0920 0.0041 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6221 -50.0882 -70.5621 -4.6249 0.0115 0.0151

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