GENERAL INFO

Title: 000126107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 5 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: -1224.29238958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9107 3.8063 -2.7780 8.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9503 -96.6733 -97.4843 14.4681 -10.0903 -0.2492

JOB |

Energies

Energy Value Units
SCF Done: -1224.29239326 Eh
Zero-point correction 0.138558 Eh
Thermal correction to Energy 0.154200 Eh
Thermal correction to Enthalpy 0.155144 Eh
Thermal correction to Gibbs Free Energy 0.092053 Eh
Sum of electronic and zero-point Energies -1224.153835 Eh
Sum of electronic and thermal Energies -1224.138193 Eh
Sum of electronic and thermal Enthalpies -1224.137249 Eh
Sum of electronic and thermal Free Energies -1224.200341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0046 -4.3791 1.3138 8.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7424 -98.4698 -97.1184 -17.4322 5.7009 -0.3882

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