GENERAL INFO

Title: 000224376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2S
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: -1201.18966533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6137 -2.7645 -2.2201 5.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8908 -135.9182 -121.9101 -2.3740 -5.4166 -2.7708

JOB |

Energies

Energy Value Units
SCF Done: -1201.18977698 Eh
Zero-point correction 0.300305 Eh
Thermal correction to Energy 0.317969 Eh
Thermal correction to Enthalpy 0.318913 Eh
Thermal correction to Gibbs Free Energy 0.252007 Eh
Sum of electronic and zero-point Energies -1200.889472 Eh
Sum of electronic and thermal Energies -1200.871808 Eh
Sum of electronic and thermal Enthalpies -1200.870864 Eh
Sum of electronic and thermal Free Energies -1200.937770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9324 1.0443 2.9048 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7073 -133.0520 -120.5030 -8.2026 7.5926 -5.8546

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