GENERAL INFO

Title: 000188880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 1 S 1
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: -1073.15419867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -0.4306 1.1487 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3610 -110.1790 -109.0708 5.2695 2.1207 -5.5874

JOB |

Energies

Energy Value Units
SCF Done: -1073.15418628 Eh
Zero-point correction 0.320269 Eh
Thermal correction to Energy 0.339414 Eh
Thermal correction to Enthalpy 0.340358 Eh
Thermal correction to Gibbs Free Energy 0.271236 Eh
Sum of electronic and zero-point Energies -1072.833917 Eh
Sum of electronic and thermal Energies -1072.814772 Eh
Sum of electronic and thermal Enthalpies -1072.813828 Eh
Sum of electronic and thermal Free Energies -1072.882950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0860 0.2764 1.1947 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7184 -110.9992 -108.8545 5.0687 -1.2710 5.8739

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