GENERAL INFO

Title: 000064076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 1 N 5 O 2 S 2
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: -2044.14700609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7917 4.1639 -1.3413 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5441 -226.1895 -200.2655 -9.9446 -6.2369 6.0992

JOB |

Energies

Energy Value Units
SCF Done: -2044.14686409 Eh
Zero-point correction 0.374568 Eh
Thermal correction to Energy 0.403082 Eh
Thermal correction to Enthalpy 0.404026 Eh
Thermal correction to Gibbs Free Energy 0.312672 Eh
Sum of electronic and zero-point Energies -2043.772296 Eh
Sum of electronic and thermal Energies -2043.743783 Eh
Sum of electronic and thermal Enthalpies -2043.742838 Eh
Sum of electronic and thermal Free Energies -2043.834192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 4.5184 0.8683 4.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6520 -222.2994 -196.9745 16.6768 -5.9971 -6.3125

Report data Creative Commons License
This HTML file Creative Commons License