GENERAL INFO

Title: 000153400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 3 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: -1072.79336188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8641 -3.0122 0.0018 9.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8134 -92.8089 -87.2550 2.5688 -0.0054 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1072.79336196 Eh
Zero-point correction 0.109716 Eh
Thermal correction to Energy 0.121287 Eh
Thermal correction to Enthalpy 0.122232 Eh
Thermal correction to Gibbs Free Energy 0.070992 Eh
Sum of electronic and zero-point Energies -1072.683646 Eh
Sum of electronic and thermal Energies -1072.672075 Eh
Sum of electronic and thermal Enthalpies -1072.671130 Eh
Sum of electronic and thermal Free Energies -1072.722370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8645 3.0112 0.0017 9.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2110 -92.1297 -87.2550 1.2990 0.0023 -0.0024

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