GENERAL INFO

Title: 000284657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO3S
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: -1347.82225046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4620 -7.9859 -7.5062 11.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4559 -161.2413 -156.1068 8.2799 -5.1978 -11.5835

JOB |

Energies

Energy Value Units
SCF Done: -1347.82217603 Eh
Zero-point correction 0.290101 Eh
Thermal correction to Energy 0.311673 Eh
Thermal correction to Enthalpy 0.312617 Eh
Thermal correction to Gibbs Free Energy 0.236143 Eh
Sum of electronic and zero-point Energies -1347.532075 Eh
Sum of electronic and thermal Energies -1347.510503 Eh
Sum of electronic and thermal Enthalpies -1347.509559 Eh
Sum of electronic and thermal Free Energies -1347.586033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8697 9.0154 -3.2322 11.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5463 -157.1472 -147.3236 1.1257 9.1150 0.4996

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