GENERAL INFO

Title: 000244105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O4S
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: -1001.67229507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3088 1.5847 -3.3526 4.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2751 -78.1956 -77.3762 -7.1983 -10.7906 2.6272

JOB |

Energies

Energy Value Units
SCF Done: -1001.67225576 Eh
Zero-point correction 0.118996 Eh
Thermal correction to Energy 0.130896 Eh
Thermal correction to Enthalpy 0.131840 Eh
Thermal correction to Gibbs Free Energy 0.080879 Eh
Sum of electronic and zero-point Energies -1001.553260 Eh
Sum of electronic and thermal Energies -1001.541360 Eh
Sum of electronic and thermal Enthalpies -1001.540416 Eh
Sum of electronic and thermal Free Energies -1001.591377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1143 -1.0510 -3.6749 4.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6759 -77.1415 -79.6093 -8.8117 9.3022 -2.7097

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