GENERAL INFO

Title: 000274896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3S
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: -968.169878811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3295 1.3561 -0.5974 2.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0751 -84.1130 -73.6914 21.8706 -0.3416 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -968.169911419 Eh
Zero-point correction 0.188222 Eh
Thermal correction to Energy 0.201646 Eh
Thermal correction to Enthalpy 0.202590 Eh
Thermal correction to Gibbs Free Energy 0.147775 Eh
Sum of electronic and zero-point Energies -967.981690 Eh
Sum of electronic and thermal Energies -967.968265 Eh
Sum of electronic and thermal Enthalpies -967.967321 Eh
Sum of electronic and thermal Free Energies -968.022136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3537 1.3638 0.4710 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8887 -83.0839 -73.8024 -21.1158 1.5335 1.0339

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