GENERAL INFO

Title: 000056621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 S 2
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: -1533.80834466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4174 0.4716 -0.0084 3.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4443 -113.6241 -130.7186 4.1413 -0.1652 0.1197

JOB |

Energies

Energy Value Units
SCF Done: -1533.80833945 Eh
Zero-point correction 0.238505 Eh
Thermal correction to Energy 0.256570 Eh
Thermal correction to Enthalpy 0.257514 Eh
Thermal correction to Gibbs Free Energy 0.190499 Eh
Sum of electronic and zero-point Energies -1533.569834 Eh
Sum of electronic and thermal Energies -1533.551769 Eh
Sum of electronic and thermal Enthalpies -1533.550825 Eh
Sum of electronic and thermal Free Energies -1533.617840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4131 -0.5024 0.0017 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7970 -113.4223 -130.7205 4.2732 -0.0088 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License