GENERAL INFO

Title: 000284364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO4S
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: -1752.93434875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3739 2.4030 -1.1049 3.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0365 -158.5091 -132.9865 -15.0835 -7.9115 5.0805

JOB |

Energies

Energy Value Units
SCF Done: -1752.93427866 Eh
Zero-point correction 0.232582 Eh
Thermal correction to Energy 0.252511 Eh
Thermal correction to Enthalpy 0.253455 Eh
Thermal correction to Gibbs Free Energy 0.180569 Eh
Sum of electronic and zero-point Energies -1752.701696 Eh
Sum of electronic and thermal Energies -1752.681767 Eh
Sum of electronic and thermal Enthalpies -1752.680823 Eh
Sum of electronic and thermal Free Energies -1752.753710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 2.9746 -1.5449 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5948 -142.2621 -136.3184 -8.5006 0.3379 11.3587

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