GENERAL INFO

Title: 000058735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38153
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: -1072.75317148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9497 -5.1895 -0.0037 6.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3014 -86.6696 -84.2750 -23.0214 0.0029 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1072.75317119 Eh
Zero-point correction 0.107635 Eh
Thermal correction to Energy 0.119569 Eh
Thermal correction to Enthalpy 0.120514 Eh
Thermal correction to Gibbs Free Energy 0.067368 Eh
Sum of electronic and zero-point Energies -1072.645537 Eh
Sum of electronic and thermal Energies -1072.633602 Eh
Sum of electronic and thermal Enthalpies -1072.632658 Eh
Sum of electronic and thermal Free Energies -1072.685803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9438 -5.1940 0.0037 6.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2486 -87.8629 -84.2750 23.2436 0.0023 0.0008

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