GENERAL INFO

Title: 000283995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4S
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: -1118.18312279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3416 -1.2850 -2.3806 5.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4824 -99.0314 -92.5499 22.1257 -21.5930 -2.0255

JOB |

Energies

Energy Value Units
SCF Done: -1118.18308560 Eh
Zero-point correction 0.173947 Eh
Thermal correction to Energy 0.191384 Eh
Thermal correction to Enthalpy 0.192328 Eh
Thermal correction to Gibbs Free Energy 0.124835 Eh
Sum of electronic and zero-point Energies -1118.009138 Eh
Sum of electronic and thermal Energies -1117.991702 Eh
Sum of electronic and thermal Enthalpies -1117.990758 Eh
Sum of electronic and thermal Free Energies -1118.058251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2959 -0.0804 -2.7761 5.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0930 -97.8509 -96.9194 28.5534 -10.6309 -3.1815

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