GENERAL INFO

Title: 000059184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1143.49208979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9004 -0.1205 -1.7738 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3200 -103.8549 -112.7198 10.8190 -3.8719 -5.8128

JOB |

Energies

Energy Value Units
SCF Done: -1143.49201415 Eh
Zero-point correction 0.236732 Eh
Thermal correction to Energy 0.253078 Eh
Thermal correction to Enthalpy 0.254022 Eh
Thermal correction to Gibbs Free Energy 0.189447 Eh
Sum of electronic and zero-point Energies -1143.255282 Eh
Sum of electronic and thermal Energies -1143.238936 Eh
Sum of electronic and thermal Enthalpies -1143.237992 Eh
Sum of electronic and thermal Free Energies -1143.302567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0345 -0.4799 1.6356 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2633 -108.6356 -112.4168 -10.9845 -6.0363 4.6793

Report data Creative Commons License
This HTML file Creative Commons License