GENERAL INFO

Title: 000015132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -816.594024779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0281 -0.1368 0.0016 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3700 -67.8695 -76.7805 2.0769 0.0010 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -816.594021377 Eh
Zero-point correction 0.143563 Eh
Thermal correction to Energy 0.152838 Eh
Thermal correction to Enthalpy 0.153783 Eh
Thermal correction to Gibbs Free Energy 0.109358 Eh
Sum of electronic and zero-point Energies -816.450459 Eh
Sum of electronic and thermal Energies -816.441183 Eh
Sum of electronic and thermal Enthalpies -816.440239 Eh
Sum of electronic and thermal Free Energies -816.484663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9932 0.4006 0.0016 2.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1082 -66.9382 -76.7804 4.5004 -0.0026 0.0043

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