GENERAL INFO

Title: 000189421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 N 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: -1159.40473277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3492 -2.2487 1.3345 3.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0199 -124.7227 -143.9539 -4.7641 4.4920 -2.8144

JOB |

Energies

Energy Value Units
SCF Done: -1159.40477574 Eh
Zero-point correction 0.263299 Eh
Thermal correction to Energy 0.282226 Eh
Thermal correction to Enthalpy 0.283170 Eh
Thermal correction to Gibbs Free Energy 0.212642 Eh
Sum of electronic and zero-point Energies -1159.141477 Eh
Sum of electronic and thermal Energies -1159.122550 Eh
Sum of electronic and thermal Enthalpies -1159.121606 Eh
Sum of electronic and thermal Free Energies -1159.192133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 2.7572 0.8391 3.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3893 -121.9885 -143.3106 -6.6743 -4.9125 0.1038

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