GENERAL INFO

Title: 000122077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 N 3 O 3 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: -2016.94620836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 0.0532 1.5431 1.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6904 -161.2934 -173.0979 -0.1491 9.0491 3.2584

JOB |

Energies

Energy Value Units
SCF Done: -2016.94621712 Eh
Zero-point correction 0.298570 Eh
Thermal correction to Energy 0.323013 Eh
Thermal correction to Enthalpy 0.323957 Eh
Thermal correction to Gibbs Free Energy 0.238801 Eh
Sum of electronic and zero-point Energies -2016.647647 Eh
Sum of electronic and thermal Energies -2016.623204 Eh
Sum of electronic and thermal Enthalpies -2016.622260 Eh
Sum of electronic and thermal Free Energies -2016.707416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3130 1.0253 1.1520 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7769 -162.2185 -172.3470 7.0456 5.3269 -5.4365

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