GENERAL INFO

Title: 000060623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 3 S 2
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: -1977.71124561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7603 1.5871 5.1112 5.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8763 -135.2715 -117.9068 4.2549 14.9640 -4.8962

JOB |

Energies

Energy Value Units
SCF Done: -1977.71115856 Eh
Zero-point correction 0.198786 Eh
Thermal correction to Energy 0.217943 Eh
Thermal correction to Enthalpy 0.218888 Eh
Thermal correction to Gibbs Free Energy 0.149819 Eh
Sum of electronic and zero-point Energies -1977.512373 Eh
Sum of electronic and thermal Energies -1977.493215 Eh
Sum of electronic and thermal Enthalpies -1977.492271 Eh
Sum of electronic and thermal Free Energies -1977.561340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3996 0.7790 -5.1634 5.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0940 -127.7086 -130.7663 -1.1745 -16.7921 -5.8077

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