GENERAL INFO

Title: 000051625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32202
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: -1224.27292120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9903 -3.9538 0.2194 8.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0665 -102.4921 -101.3615 -17.2014 -1.6823 1.0048

JOB |

Energies

Energy Value Units
SCF Done: -1224.27292436 Eh
Zero-point correction 0.138873 Eh
Thermal correction to Energy 0.153814 Eh
Thermal correction to Enthalpy 0.154758 Eh
Thermal correction to Gibbs Free Energy 0.095127 Eh
Sum of electronic and zero-point Energies -1224.134052 Eh
Sum of electronic and thermal Energies -1224.119111 Eh
Sum of electronic and thermal Enthalpies -1224.118166 Eh
Sum of electronic and thermal Free Energies -1224.177797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0001 -3.9192 0.4269 8.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7593 -103.9566 -101.4476 -16.0880 -1.6194 0.5185

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