GENERAL INFO

Title: 000044137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1648.00500538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4237 -7.5316 -0.5973 7.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8453 -96.1960 -133.6414 -12.3767 -9.0109 -4.0613

JOB |

Energies

Energy Value Units
SCF Done: -1648.00502311 Eh
Zero-point correction 0.354778 Eh
Thermal correction to Energy 0.374031 Eh
Thermal correction to Enthalpy 0.374975 Eh
Thermal correction to Gibbs Free Energy 0.308504 Eh
Sum of electronic and zero-point Energies -1647.650245 Eh
Sum of electronic and thermal Energies -1647.630993 Eh
Sum of electronic and thermal Enthalpies -1647.630048 Eh
Sum of electronic and thermal Free Energies -1647.696519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1059 7.7475 0.5212 7.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5821 -91.4570 -130.9443 2.9865 10.9539 -0.8002

Report data Creative Commons License
This HTML file Creative Commons License