GENERAL INFO

Title: 000065398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -854.632662478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 2.5246 -0.0009 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2950 -73.0719 -80.4281 -2.1820 -0.0028 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -854.632644137 Eh
Zero-point correction 0.151615 Eh
Thermal correction to Energy 0.160940 Eh
Thermal correction to Enthalpy 0.161885 Eh
Thermal correction to Gibbs Free Energy 0.115203 Eh
Sum of electronic and zero-point Energies -854.481029 Eh
Sum of electronic and thermal Energies -854.471704 Eh
Sum of electronic and thermal Enthalpies -854.470760 Eh
Sum of electronic and thermal Free Energies -854.517441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2117 -2.5170 0.0009 2.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6897 -73.2080 -80.4278 3.1542 0.0025 -0.0004

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