GENERAL INFO

Title: 000186455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Br 1 N 1 O 3 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: -1195.78126940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3911 0.9565 -3.3596 4.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5870 -118.9805 -134.6509 7.1033 2.9349 -3.9112

JOB |

Energies

Energy Value Units
SCF Done: -1195.78126504 Eh
Zero-point correction 0.267765 Eh
Thermal correction to Energy 0.289025 Eh
Thermal correction to Enthalpy 0.289969 Eh
Thermal correction to Gibbs Free Energy 0.212717 Eh
Sum of electronic and zero-point Energies -1195.513501 Eh
Sum of electronic and thermal Energies -1195.492240 Eh
Sum of electronic and thermal Enthalpies -1195.491296 Eh
Sum of electronic and thermal Free Energies -1195.568548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6187 4.0503 0.6545 4.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2274 -128.7446 -126.0186 -2.4739 7.0591 -6.7078

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