GENERAL INFO

Title: 000197644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 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: -2318.48470916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6223 4.4943 -1.2153 4.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9874 -183.8833 -177.5266 1.7454 17.0032 2.9987

JOB |

Energies

Energy Value Units
SCF Done: -2318.48467886 Eh
Zero-point correction 0.235849 Eh
Thermal correction to Energy 0.259961 Eh
Thermal correction to Enthalpy 0.260905 Eh
Thermal correction to Gibbs Free Energy 0.178222 Eh
Sum of electronic and zero-point Energies -2318.248830 Eh
Sum of electronic and thermal Energies -2318.224718 Eh
Sum of electronic and thermal Enthalpies -2318.223773 Eh
Sum of electronic and thermal Free Energies -2318.306457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1056 2.4532 3.7222 4.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4592 -175.7384 -178.0752 -15.7125 6.5881 -7.3060

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