GENERAL INFO

Title: 000023789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1071.91376923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9501 0.4027 1.9508 2.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2150 -110.8393 -113.2326 -8.7207 -4.4173 -8.1549

JOB |

Energies

Energy Value Units
SCF Done: -1071.91373849 Eh
Zero-point correction 0.297978 Eh
Thermal correction to Energy 0.316235 Eh
Thermal correction to Enthalpy 0.317179 Eh
Thermal correction to Gibbs Free Energy 0.249712 Eh
Sum of electronic and zero-point Energies -1071.615761 Eh
Sum of electronic and thermal Energies -1071.597504 Eh
Sum of electronic and thermal Enthalpies -1071.596560 Eh
Sum of electronic and thermal Free Energies -1071.664027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8799 -0.0654 2.0224 2.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1018 -102.2339 -116.6765 -6.9530 8.8239 3.7974

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