GENERAL INFO

Title: 000253729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O4S
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: -964.771984717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0900 3.7011 0.2383 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6627 -81.5424 -85.4317 0.3314 7.4647 2.2955

JOB |

Energies

Energy Value Units
SCF Done: -964.771989187 Eh
Zero-point correction 0.129959 Eh
Thermal correction to Energy 0.142379 Eh
Thermal correction to Enthalpy 0.143323 Eh
Thermal correction to Gibbs Free Energy 0.089988 Eh
Sum of electronic and zero-point Energies -964.642030 Eh
Sum of electronic and thermal Energies -964.629610 Eh
Sum of electronic and thermal Enthalpies -964.628666 Eh
Sum of electronic and thermal Free Energies -964.682001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -3.7095 -0.0016 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2544 -79.1683 -79.0958 -0.0007 -15.4096 -0.0026

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