GENERAL INFO

Title: 000063551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 2 N 4 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1600.35061352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3382 -1.6161 -0.3427 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8757 -184.8358 -190.7201 0.3927 -0.8302 -0.5769

JOB |

Energies

Energy Value Units
SCF Done: -1600.35056505 Eh
Zero-point correction 0.298994 Eh
Thermal correction to Energy 0.325431 Eh
Thermal correction to Enthalpy 0.326375 Eh
Thermal correction to Gibbs Free Energy 0.237376 Eh
Sum of electronic and zero-point Energies -1600.051571 Eh
Sum of electronic and thermal Energies -1600.025134 Eh
Sum of electronic and thermal Enthalpies -1600.024190 Eh
Sum of electronic and thermal Free Energies -1600.113189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8009 2.4546 -0.0423 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4498 -187.2693 -190.9245 2.1702 2.0617 -0.4800

JOB |

Energies

Energy Value Units
SCF Done: -1600.35056505 Eh
Zero-point correction 0.298994 Eh
Thermal correction to Energy 0.325431 Eh
Thermal correction to Enthalpy 0.326375 Eh
Thermal correction to Gibbs Free Energy 0.237376 Eh
Sum of electronic and zero-point Energies -1600.051571 Eh
Sum of electronic and thermal Energies -1600.025134 Eh
Sum of electronic and thermal Enthalpies -1600.024190 Eh
Sum of electronic and thermal Free Energies -1600.113189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8009 2.4546 -0.0423 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4498 -187.2693 -190.9245 2.1702 2.0617 -0.4800

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