GENERAL INFO

Title: 000005510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 1 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: -1261.03527203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6107 2.9935 -0.4303 3.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7328 -139.9177 -125.7006 -2.1216 4.1065 8.5953

JOB |

Energies

Energy Value Units
SCF Done: -1261.03527423 Eh
Zero-point correction 0.305878 Eh
Thermal correction to Energy 0.325792 Eh
Thermal correction to Enthalpy 0.326736 Eh
Thermal correction to Gibbs Free Energy 0.253959 Eh
Sum of electronic and zero-point Energies -1260.729396 Eh
Sum of electronic and thermal Energies -1260.709482 Eh
Sum of electronic and thermal Enthalpies -1260.708538 Eh
Sum of electronic and thermal Free Energies -1260.781315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1416 2.5171 0.9052 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4260 -133.7537 -131.6809 -3.4625 -0.0013 -11.3111

Report data Creative Commons License
This HTML file Creative Commons License