GENERAL INFO

Title: 000070749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -777.328501213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1057 0.6241 -0.0019 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9945 -62.2997 -70.5869 -2.0920 -0.0101 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -777.328515938 Eh
Zero-point correction 0.116497 Eh
Thermal correction to Energy 0.124631 Eh
Thermal correction to Enthalpy 0.125575 Eh
Thermal correction to Gibbs Free Energy 0.083724 Eh
Sum of electronic and zero-point Energies -777.212019 Eh
Sum of electronic and thermal Energies -777.203885 Eh
Sum of electronic and thermal Enthalpies -777.202941 Eh
Sum of electronic and thermal Free Energies -777.244792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0136 0.9765 0.0019 3.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3864 -62.7618 -70.5875 0.3682 -0.0106 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License