GENERAL INFO

Title: 000162063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 2 O 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1674.53576101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2313 5.6851 -1.3323 7.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5138 -99.7032 -132.7622 24.6198 -6.3297 -1.8107

JOB |

Energies

Energy Value Units
SCF Done: -1674.53570941 Eh
Zero-point correction 0.314529 Eh
Thermal correction to Energy 0.336596 Eh
Thermal correction to Enthalpy 0.337540 Eh
Thermal correction to Gibbs Free Energy 0.261274 Eh
Sum of electronic and zero-point Energies -1674.221180 Eh
Sum of electronic and thermal Energies -1674.199114 Eh
Sum of electronic and thermal Enthalpies -1674.198169 Eh
Sum of electronic and thermal Free Energies -1674.274436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7941 -3.8558 -0.5963 6.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2011 -112.4708 -132.9806 -8.0273 -5.2836 3.1144

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