GENERAL INFO

Title: 000277903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2S
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: -1164.11284808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7903 4.9360 2.7064 5.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4410 -124.4257 -117.9166 -13.8964 1.0539 -7.6168

JOB |

Energies

Energy Value Units
SCF Done: -1164.11287236 Eh
Zero-point correction 0.305720 Eh
Thermal correction to Energy 0.327101 Eh
Thermal correction to Enthalpy 0.328045 Eh
Thermal correction to Gibbs Free Energy 0.253336 Eh
Sum of electronic and zero-point Energies -1163.807152 Eh
Sum of electronic and thermal Energies -1163.785772 Eh
Sum of electronic and thermal Enthalpies -1163.784828 Eh
Sum of electronic and thermal Free Energies -1163.859537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6300 -4.8498 -2.8974 5.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5569 -124.7989 -118.5881 13.0668 -0.4727 -7.8221

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