GENERAL INFO

Title: 000248407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O4S
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: -1073.00507013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2329 -3.5510 0.9440 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4825 -72.0281 -87.9058 -8.4889 -7.7286 6.7388

JOB |

Energies

Energy Value Units
SCF Done: -1073.00504812 Eh
Zero-point correction 0.124470 Eh
Thermal correction to Energy 0.137177 Eh
Thermal correction to Enthalpy 0.138121 Eh
Thermal correction to Gibbs Free Energy 0.085876 Eh
Sum of electronic and zero-point Energies -1072.880578 Eh
Sum of electronic and thermal Energies -1072.867871 Eh
Sum of electronic and thermal Enthalpies -1072.866927 Eh
Sum of electronic and thermal Free Energies -1072.919172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1473 3.2615 -1.7997 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8742 -70.5142 -90.9517 10.6730 5.6832 2.8278

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