GENERAL INFO

Title: 000023694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1239.03729364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7333 -3.6106 2.0966 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3051 -128.5588 -122.0712 -0.2917 -5.2125 2.7204

JOB |

Energies

Energy Value Units
SCF Done: -1239.03729630 Eh
Zero-point correction 0.300878 Eh
Thermal correction to Energy 0.321556 Eh
Thermal correction to Enthalpy 0.322500 Eh
Thermal correction to Gibbs Free Energy 0.248016 Eh
Sum of electronic and zero-point Energies -1238.736418 Eh
Sum of electronic and thermal Energies -1238.715740 Eh
Sum of electronic and thermal Enthalpies -1238.714796 Eh
Sum of electronic and thermal Free Energies -1238.789280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8697 3.4529 -2.1784 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3041 -127.5401 -122.1997 1.9635 4.2221 2.6135

Report data Creative Commons License
This HTML file Creative Commons License