GENERAL INFO

Title: 000266876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16BrNO3S
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: -1500.04478670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 -5.7209 3.0567 7.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5477 -169.0394 -195.5585 6.3396 15.8910 0.7483

JOB |

Energies

Energy Value Units
SCF Done: -1500.04482217 Eh
Zero-point correction 0.312544 Eh
Thermal correction to Energy 0.337310 Eh
Thermal correction to Enthalpy 0.338254 Eh
Thermal correction to Gibbs Free Energy 0.254710 Eh
Sum of electronic and zero-point Energies -1499.732278 Eh
Sum of electronic and thermal Energies -1499.707512 Eh
Sum of electronic and thermal Enthalpies -1499.706568 Eh
Sum of electronic and thermal Free Energies -1499.790112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4249 -6.0295 1.7344 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1791 -176.7155 -183.0343 7.9441 11.5394 -14.4017

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