GENERAL INFO

Title: 000175919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 1 N 4 O 1 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: -1741.98576722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4431 -6.2168 -0.0900 9.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2010 -173.5708 -157.1194 26.1882 -4.4031 2.2867

JOB |

Energies

Energy Value Units
SCF Done: -1741.98580036 Eh
Zero-point correction 0.223292 Eh
Thermal correction to Energy 0.243557 Eh
Thermal correction to Enthalpy 0.244502 Eh
Thermal correction to Gibbs Free Energy 0.171912 Eh
Sum of electronic and zero-point Energies -1741.762508 Eh
Sum of electronic and thermal Energies -1741.742243 Eh
Sum of electronic and thermal Enthalpies -1741.741299 Eh
Sum of electronic and thermal Free Energies -1741.813888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5788 8.7589 2.1300 9.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2292 -195.2515 -160.4972 1.4295 8.8525 -15.1409

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