GENERAL INFO

Title: 000005439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -870.651561871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3735 -6.3592 -0.0006 6.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6294 -75.9415 -82.0046 6.6068 0.0029 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -870.651560760 Eh
Zero-point correction 0.137394 Eh
Thermal correction to Energy 0.146794 Eh
Thermal correction to Enthalpy 0.147738 Eh
Thermal correction to Gibbs Free Energy 0.102735 Eh
Sum of electronic and zero-point Energies -870.514167 Eh
Sum of electronic and thermal Energies -870.504767 Eh
Sum of electronic and thermal Enthalpies -870.503823 Eh
Sum of electronic and thermal Free Energies -870.548826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 6.3653 0.0006 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1252 -74.3427 -82.0046 -5.8357 -0.0027 0.0007

Report data Creative Commons License
This HTML file Creative Commons License