GENERAL INFO

Title: 000005315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 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: -1838.08876807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6860 0.4195 2.1495 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9246 -143.7289 -160.1149 24.8385 14.4762 -8.3771

JOB |

Energies

Energy Value Units
SCF Done: -1838.08878272 Eh
Zero-point correction 0.250433 Eh
Thermal correction to Energy 0.273842 Eh
Thermal correction to Enthalpy 0.274786 Eh
Thermal correction to Gibbs Free Energy 0.191637 Eh
Sum of electronic and zero-point Energies -1837.838350 Eh
Sum of electronic and thermal Energies -1837.814941 Eh
Sum of electronic and thermal Enthalpies -1837.813997 Eh
Sum of electronic and thermal Free Energies -1837.897146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6854 0.3022 -2.1707 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7853 -140.9624 -159.3143 -26.6489 11.9508 8.9491

Report data Creative Commons License
This HTML file Creative Commons License