GENERAL INFO

Title: 000078687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1704.48896042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 5.9382 -3.6122 7.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3635 -184.1792 -200.3609 32.5944 -13.6163 4.0801

JOB |

Energies

Energy Value Units
SCF Done: -1704.48892790 Eh
Zero-point correction 0.315961 Eh
Thermal correction to Energy 0.342772 Eh
Thermal correction to Enthalpy 0.343716 Eh
Thermal correction to Gibbs Free Energy 0.257573 Eh
Sum of electronic and zero-point Energies -1704.172967 Eh
Sum of electronic and thermal Energies -1704.146156 Eh
Sum of electronic and thermal Enthalpies -1704.145212 Eh
Sum of electronic and thermal Free Energies -1704.231355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0526 5.8354 -3.7508 7.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8123 -186.0904 -201.2728 32.5262 -12.1286 5.9989

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