GENERAL INFO

Title: 000023539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16002
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: -816.582676831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3406 1.7201 0.0002 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3728 -62.7726 -76.5575 -2.6247 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -816.582679296 Eh
Zero-point correction 0.144231 Eh
Thermal correction to Energy 0.153957 Eh
Thermal correction to Enthalpy 0.154901 Eh
Thermal correction to Gibbs Free Energy 0.108351 Eh
Sum of electronic and zero-point Energies -816.438449 Eh
Sum of electronic and thermal Energies -816.428722 Eh
Sum of electronic and thermal Enthalpies -816.427778 Eh
Sum of electronic and thermal Free Energies -816.474329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3897 -1.7097 -0.0002 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8702 -62.8310 -76.5574 3.4432 0.0005 0.0003

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