GENERAL INFO

Title: 000130737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -967.133199887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7787 -5.6657 -0.3834 5.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9467 -91.1147 -77.3942 5.2847 5.4091 -3.4679

JOB |

Energies

Energy Value Units
SCF Done: -967.133199330 Eh
Zero-point correction 0.166036 Eh
Thermal correction to Energy 0.178500 Eh
Thermal correction to Enthalpy 0.179444 Eh
Thermal correction to Gibbs Free Energy 0.126196 Eh
Sum of electronic and zero-point Energies -966.967164 Eh
Sum of electronic and thermal Energies -966.954700 Eh
Sum of electronic and thermal Enthalpies -966.953755 Eh
Sum of electronic and thermal Free Energies -967.007003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9622 -5.8718 -0.0780 5.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8475 -91.3189 -77.1972 9.6624 5.5134 -2.0816

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