GENERAL INFO

Title: 000208285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 3 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: -1703.81506865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0692 -1.1237 2.6460 8.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2325 -139.5386 -127.3312 -4.3379 -19.5160 -2.7368

JOB |

Energies

Energy Value Units
SCF Done: -1703.81506865 Eh
Zero-point correction 0.233765 Eh
Thermal correction to Energy 0.252943 Eh
Thermal correction to Enthalpy 0.253887 Eh
Thermal correction to Gibbs Free Energy 0.183016 Eh
Sum of electronic and zero-point Energies -1703.581304 Eh
Sum of electronic and thermal Energies -1703.562125 Eh
Sum of electronic and thermal Enthalpies -1703.561181 Eh
Sum of electronic and thermal Free Energies -1703.632052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1506 -2.0712 -1.6315 8.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5644 -125.2810 -138.6071 16.2638 -0.4051 4.1587

Report data Creative Commons License
This HTML file Creative Commons License