GENERAL INFO

Title: 000039108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3 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: -1277.51031631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 2.0190 -2.1926 2.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3733 -94.6517 -122.4301 -14.5457 -4.9844 -7.5253

JOB |

Energies

Energy Value Units
SCF Done: -1277.51035237 Eh
Zero-point correction 0.320919 Eh
Thermal correction to Energy 0.343883 Eh
Thermal correction to Enthalpy 0.344827 Eh
Thermal correction to Gibbs Free Energy 0.263721 Eh
Sum of electronic and zero-point Energies -1277.189434 Eh
Sum of electronic and thermal Energies -1277.166470 Eh
Sum of electronic and thermal Enthalpies -1277.165525 Eh
Sum of electronic and thermal Free Energies -1277.246631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4412 1.7506 2.3893 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2002 -114.3716 -121.1809 20.3972 1.6924 10.4361

Report data Creative Commons License
This HTML file Creative Commons License