GENERAL INFO

Title: 000029591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -975.147530998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0863 -0.6911 1.4006 1.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1916 -79.8871 -86.2283 7.8384 -2.1062 -8.9909

JOB |

Energies

Energy Value Units
SCF Done: -975.147536743 Eh
Zero-point correction 0.288831 Eh
Thermal correction to Energy 0.306423 Eh
Thermal correction to Enthalpy 0.307368 Eh
Thermal correction to Gibbs Free Energy 0.243323 Eh
Sum of electronic and zero-point Energies -974.858706 Eh
Sum of electronic and thermal Energies -974.841113 Eh
Sum of electronic and thermal Enthalpies -974.840169 Eh
Sum of electronic and thermal Free Energies -974.904213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3672 -1.4790 0.5576 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2563 -73.4864 -92.7682 7.1369 -0.9099 -0.6863

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