GENERAL INFO

Title: 000219236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H12N2O2S
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: -816.850688373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 3.9229 0.8021 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5834 -67.6451 -65.0083 -1.4693 6.9870 -1.0302

JOB |

Energies

Energy Value Units
SCF Done: -816.850752403 Eh
Zero-point correction 0.169639 Eh
Thermal correction to Energy 0.181700 Eh
Thermal correction to Enthalpy 0.182644 Eh
Thermal correction to Gibbs Free Energy 0.131655 Eh
Sum of electronic and zero-point Energies -816.681113 Eh
Sum of electronic and thermal Energies -816.669052 Eh
Sum of electronic and thermal Enthalpies -816.668108 Eh
Sum of electronic and thermal Free Energies -816.719097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -4.0040 -0.0006 4.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7312 -70.0735 -64.5627 -0.0623 -7.2510 0.0540

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