GENERAL INFO

Title: 000153067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 O 5 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: -1434.49841740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5389 -0.7645 -1.2133 5.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5783 -152.4045 -153.1569 -5.4891 -10.9005 0.9535

JOB |

Energies

Energy Value Units
SCF Done: -1434.49841326 Eh
Zero-point correction 0.210046 Eh
Thermal correction to Energy 0.230512 Eh
Thermal correction to Enthalpy 0.231457 Eh
Thermal correction to Gibbs Free Energy 0.159933 Eh
Sum of electronic and zero-point Energies -1434.288368 Eh
Sum of electronic and thermal Energies -1434.267901 Eh
Sum of electronic and thermal Enthalpies -1434.266957 Eh
Sum of electronic and thermal Free Energies -1434.338481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5279 -0.7005 1.2984 5.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1791 -151.5584 -153.5197 2.6009 -10.0923 -1.6537

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