GENERAL INFO

Title: 000083115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -886.637850461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3889 2.9557 0.0002 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4733 -69.4824 -80.5486 3.7264 -0.0036 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -886.637926611 Eh
Zero-point correction 0.125186 Eh
Thermal correction to Energy 0.135097 Eh
Thermal correction to Enthalpy 0.136041 Eh
Thermal correction to Gibbs Free Energy 0.088768 Eh
Sum of electronic and zero-point Energies -886.512741 Eh
Sum of electronic and thermal Energies -886.502830 Eh
Sum of electronic and thermal Enthalpies -886.501886 Eh
Sum of electronic and thermal Free Energies -886.549159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1666 -3.2612 -0.0005 5.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4139 -70.9295 -80.5495 4.2636 0.0056 0.0076

Report data Creative Commons License
This HTML file Creative Commons License