GENERAL INFO

Title: 000117818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 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: -1067.41493555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8245 -0.4088 -2.7041 5.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3827 -53.9381 -53.7338 -0.3107 -3.9633 4.5496

JOB |

Energies

Energy Value Units
SCF Done: -1067.41487047 Eh
Zero-point correction 0.084975 Eh
Thermal correction to Energy 0.093545 Eh
Thermal correction to Enthalpy 0.094490 Eh
Thermal correction to Gibbs Free Energy 0.051038 Eh
Sum of electronic and zero-point Energies -1067.329896 Eh
Sum of electronic and thermal Energies -1067.321325 Eh
Sum of electronic and thermal Enthalpies -1067.320381 Eh
Sum of electronic and thermal Free Energies -1067.363833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8541 -2.4425 -1.1067 5.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4672 -53.9458 -48.1239 3.6453 -3.6449 0.2550

Report data Creative Commons License
This HTML file Creative Commons License