GENERAL INFO

Title: 000283149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20BrNO3S
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: -1578.52315005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3240 2.0257 -8.0875 9.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2983 -193.9296 -187.5289 -9.3495 15.5874 10.7415

JOB |

Energies

Energy Value Units
SCF Done: -1578.52309459 Eh
Zero-point correction 0.365948 Eh
Thermal correction to Energy 0.393655 Eh
Thermal correction to Enthalpy 0.394599 Eh
Thermal correction to Gibbs Free Energy 0.302779 Eh
Sum of electronic and zero-point Energies -1578.157146 Eh
Sum of electronic and thermal Energies -1578.129439 Eh
Sum of electronic and thermal Enthalpies -1578.128495 Eh
Sum of electronic and thermal Free Energies -1578.220316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4532 4.1942 8.3915 9.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3329 -157.8622 -190.1046 -3.2677 -20.6095 -11.8103

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