GENERAL INFO

Title: 000091942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 1 N 5 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: -1675.12015440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7480 5.7782 1.2943 6.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5402 -137.6814 -133.9548 19.0791 -7.2039 -5.3821

JOB |

Energies

Energy Value Units
SCF Done: -1675.12016122 Eh
Zero-point correction 0.321653 Eh
Thermal correction to Energy 0.343343 Eh
Thermal correction to Enthalpy 0.344288 Eh
Thermal correction to Gibbs Free Energy 0.269267 Eh
Sum of electronic and zero-point Energies -1674.798508 Eh
Sum of electronic and thermal Energies -1674.776818 Eh
Sum of electronic and thermal Enthalpies -1674.775874 Eh
Sum of electronic and thermal Free Energies -1674.850894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7127 -5.9190 0.3798 6.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7491 -135.4585 -131.8478 16.7306 10.7087 4.4095

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