GENERAL INFO

Title: 000175110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Br 2 Cl 1 N 2 O 2 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: -1681.36394926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3380 2.0636 -0.1888 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6547 -162.0888 -162.7355 5.6337 -0.3637 -0.0928

JOB |

Energies

Energy Value Units
SCF Done: -1681.36394767 Eh
Zero-point correction 0.179163 Eh
Thermal correction to Energy 0.199811 Eh
Thermal correction to Enthalpy 0.200756 Eh
Thermal correction to Gibbs Free Energy 0.123704 Eh
Sum of electronic and zero-point Energies -1681.184785 Eh
Sum of electronic and thermal Energies -1681.164136 Eh
Sum of electronic and thermal Enthalpies -1681.163192 Eh
Sum of electronic and thermal Free Energies -1681.240243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3306 2.0732 -0.0122 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9789 -163.2111 -162.7477 -3.8238 0.0568 0.1048

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