GENERAL INFO

Title: 000084642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54746
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: -816.576221833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4813 -1.0999 -0.0005 1.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7884 -63.1199 -76.6068 0.9912 -0.0005 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -816.576224143 Eh
Zero-point correction 0.144132 Eh
Thermal correction to Energy 0.153586 Eh
Thermal correction to Enthalpy 0.154530 Eh
Thermal correction to Gibbs Free Energy 0.109547 Eh
Sum of electronic and zero-point Energies -816.432092 Eh
Sum of electronic and thermal Energies -816.422639 Eh
Sum of electronic and thermal Enthalpies -816.421694 Eh
Sum of electronic and thermal Free Energies -816.466677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5235 1.0409 0.0005 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2933 -62.8938 -76.6066 -1.6187 0.0007 0.0012

Report data Creative Commons License
This HTML file Creative Commons License