GENERAL INFO

Title: 000114276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1029.69161679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6627 4.5544 0.1753 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8322 -81.6100 -93.9658 2.6487 -3.0676 1.2618

JOB |

Energies

Energy Value Units
SCF Done: -1029.69162299 Eh
Zero-point correction 0.231427 Eh
Thermal correction to Energy 0.246951 Eh
Thermal correction to Enthalpy 0.247895 Eh
Thermal correction to Gibbs Free Energy 0.188416 Eh
Sum of electronic and zero-point Energies -1029.460196 Eh
Sum of electronic and thermal Energies -1029.444672 Eh
Sum of electronic and thermal Enthalpies -1029.443728 Eh
Sum of electronic and thermal Free Energies -1029.503207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2133 3.6847 0.1591 4.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3627 -83.1131 -94.0684 2.0823 -1.8961 1.1871

Report data Creative Commons License
This HTML file Creative Commons License