GENERAL INFO

Title: 000157670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 8 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: -2175.20979052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0084 2.5407 -3.8210 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7902 -143.4102 -183.0930 -6.8495 -5.2065 -0.4085

JOB |

Energies

Energy Value Units
SCF Done: -2175.20977477 Eh
Zero-point correction 0.312009 Eh
Thermal correction to Energy 0.343471 Eh
Thermal correction to Enthalpy 0.344415 Eh
Thermal correction to Gibbs Free Energy 0.245093 Eh
Sum of electronic and zero-point Energies -2174.897766 Eh
Sum of electronic and thermal Energies -2174.866304 Eh
Sum of electronic and thermal Enthalpies -2174.865360 Eh
Sum of electronic and thermal Free Energies -2174.964682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4023 2.9781 2.8428 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8421 -152.1780 -180.1197 -11.7809 10.1290 -6.6095

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