GENERAL INFO

Title: 000178952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1006.01836726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4088 1.8343 1.5511 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9509 -101.1642 -121.0746 -4.9526 -6.0411 0.3274

JOB |

Energies

Energy Value Units
SCF Done: -1006.01835192 Eh
Zero-point correction 0.219329 Eh
Thermal correction to Energy 0.235031 Eh
Thermal correction to Enthalpy 0.235975 Eh
Thermal correction to Gibbs Free Energy 0.175149 Eh
Sum of electronic and zero-point Energies -1005.799023 Eh
Sum of electronic and thermal Energies -1005.783321 Eh
Sum of electronic and thermal Enthalpies -1005.782377 Eh
Sum of electronic and thermal Free Energies -1005.843203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2909 2.2489 1.3199 5.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6477 -99.7886 -120.9665 -7.2520 -6.6472 -1.1905

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