GENERAL INFO

Title: 000175839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106932
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: -816.558262181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8167 5.2014 0.0874 5.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5096 -63.3230 -76.7054 -12.3349 -0.2748 0.2591

JOB |

Energies

Energy Value Units
SCF Done: -816.558266604 Eh
Zero-point correction 0.142844 Eh
Thermal correction to Energy 0.153020 Eh
Thermal correction to Enthalpy 0.153964 Eh
Thermal correction to Gibbs Free Energy 0.107602 Eh
Sum of electronic and zero-point Energies -816.415422 Eh
Sum of electronic and thermal Energies -816.405247 Eh
Sum of electronic and thermal Enthalpies -816.404303 Eh
Sum of electronic and thermal Free Energies -816.450665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 5.1569 0.0000 5.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1261 -62.5601 -76.7106 10.9880 -0.0010 0.0005

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