GENERAL INFO

Title: 000212007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2OS
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: -1021.09319547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2891 0.2349 2.8945 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5032 -100.3051 -108.4847 -8.9250 -5.0650 1.4642

JOB |

Energies

Energy Value Units
SCF Done: -1021.09316332 Eh
Zero-point correction 0.200913 Eh
Thermal correction to Energy 0.216629 Eh
Thermal correction to Enthalpy 0.217573 Eh
Thermal correction to Gibbs Free Energy 0.154081 Eh
Sum of electronic and zero-point Energies -1020.892251 Eh
Sum of electronic and thermal Energies -1020.876534 Eh
Sum of electronic and thermal Enthalpies -1020.875590 Eh
Sum of electronic and thermal Free Energies -1020.939082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 0.0087 -2.9092 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7593 -98.4383 -108.6225 1.7550 8.1733 2.5672

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