GENERAL INFO

Title: 000182961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 N 2 O 4 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: -1245.31530390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3583 -3.1382 4.8133 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5222 -125.2638 -116.6826 7.1361 -7.8795 -3.1937

JOB |

Energies

Energy Value Units
SCF Done: -1245.31530707 Eh
Zero-point correction 0.188885 Eh
Thermal correction to Energy 0.207079 Eh
Thermal correction to Enthalpy 0.208023 Eh
Thermal correction to Gibbs Free Energy 0.139383 Eh
Sum of electronic and zero-point Energies -1245.126422 Eh
Sum of electronic and thermal Energies -1245.108228 Eh
Sum of electronic and thermal Enthalpies -1245.107284 Eh
Sum of electronic and thermal Free Energies -1245.175924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9099 6.0109 1.2715 6.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6058 -108.3748 -125.7462 1.9874 -2.0573 1.6402

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