GENERAL INFO

Title: 000277913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O2S
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: -854.885495818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5954 0.5452 -3.0968 5.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6171 -72.7992 -72.6226 9.4103 -13.1917 -2.6521

JOB |

Energies

Energy Value Units
SCF Done: -854.885481531 Eh
Zero-point correction 0.171929 Eh
Thermal correction to Energy 0.185643 Eh
Thermal correction to Enthalpy 0.186587 Eh
Thermal correction to Gibbs Free Energy 0.130739 Eh
Sum of electronic and zero-point Energies -854.713552 Eh
Sum of electronic and thermal Energies -854.699839 Eh
Sum of electronic and thermal Enthalpies -854.698894 Eh
Sum of electronic and thermal Free Energies -854.754742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0597 -0.8454 -2.1650 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3539 -63.2023 -74.5952 10.5541 5.9266 4.6649

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