GENERAL INFO

Title: 000154006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 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: -1209.10363792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8053 -5.9767 0.6237 6.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1134 -136.7502 -130.2259 -20.4031 -3.1053 4.9679

JOB |

Energies

Energy Value Units
SCF Done: -1209.10364577 Eh
Zero-point correction 0.199232 Eh
Thermal correction to Energy 0.215958 Eh
Thermal correction to Enthalpy 0.216903 Eh
Thermal correction to Gibbs Free Energy 0.152620 Eh
Sum of electronic and zero-point Energies -1208.904414 Eh
Sum of electronic and thermal Energies -1208.887687 Eh
Sum of electronic and thermal Enthalpies -1208.886743 Eh
Sum of electronic and thermal Free Energies -1208.951026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0466 5.8604 0.9136 6.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2965 -134.4068 -130.4091 -24.6404 1.0964 -5.5034

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