GENERAL INFO

Title: 000127737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 N 2 O 4 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: -2305.73406596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6527 3.2040 -1.5127 4.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0517 -159.9674 -159.5353 28.4873 5.0492 18.7056

JOB |

Energies

Energy Value Units
SCF Done: -2305.73402566 Eh
Zero-point correction 0.246242 Eh
Thermal correction to Energy 0.269241 Eh
Thermal correction to Enthalpy 0.270185 Eh
Thermal correction to Gibbs Free Energy 0.189639 Eh
Sum of electronic and zero-point Energies -2305.487783 Eh
Sum of electronic and thermal Energies -2305.464785 Eh
Sum of electronic and thermal Enthalpies -2305.463841 Eh
Sum of electronic and thermal Free Energies -2305.544386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4618 3.0805 -2.0086 4.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2662 -151.7096 -164.8778 29.9268 -0.4958 17.3416

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