GENERAL INFO

Title: 000063858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Br 1 N 4 O 3 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: -1587.57595342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3940 -1.7542 3.0572 7.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3840 -180.2817 -170.6806 7.2527 8.0892 1.9677

JOB |

Energies

Energy Value Units
SCF Done: -1587.57587138 Eh
Zero-point correction 0.309098 Eh
Thermal correction to Energy 0.334047 Eh
Thermal correction to Enthalpy 0.334991 Eh
Thermal correction to Gibbs Free Energy 0.248957 Eh
Sum of electronic and zero-point Energies -1587.266774 Eh
Sum of electronic and thermal Energies -1587.241825 Eh
Sum of electronic and thermal Enthalpies -1587.240880 Eh
Sum of electronic and thermal Free Energies -1587.326914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6082 -0.8463 -2.9852 7.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5844 -178.6494 -174.2615 -8.9471 7.0532 -3.7820

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