GENERAL INFO

Title: 000036229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23914
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: -816.590696064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1195 -0.1883 0.0001 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3187 -68.1191 -76.6264 -1.9834 -0.0040 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -816.590701678 Eh
Zero-point correction 0.143642 Eh
Thermal correction to Energy 0.153713 Eh
Thermal correction to Enthalpy 0.154658 Eh
Thermal correction to Gibbs Free Energy 0.108311 Eh
Sum of electronic and zero-point Energies -816.447059 Eh
Sum of electronic and thermal Energies -816.436988 Eh
Sum of electronic and thermal Enthalpies -816.436044 Eh
Sum of electronic and thermal Free Energies -816.482391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1277 -0.0356 0.0001 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2636 -68.2929 -76.6262 -0.8192 -0.0049 -0.0007

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