GENERAL INFO

Title: 000063511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Br 1 N 3 O 1 S 1
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: -1535.42761584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5529 -4.1204 1.3329 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0478 -177.2259 -174.0274 -7.1443 -0.7646 7.0312

JOB |

Energies

Energy Value Units
SCF Done: -1535.42759305 Eh
Zero-point correction 0.330485 Eh
Thermal correction to Energy 0.354645 Eh
Thermal correction to Enthalpy 0.355589 Eh
Thermal correction to Gibbs Free Energy 0.273912 Eh
Sum of electronic and zero-point Energies -1535.097108 Eh
Sum of electronic and thermal Energies -1535.072948 Eh
Sum of electronic and thermal Enthalpies -1535.072004 Eh
Sum of electronic and thermal Free Energies -1535.153682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8634 2.8186 -1.7095 4.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6638 -166.8180 -175.2968 -0.0138 -3.4642 5.7723

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