GENERAL INFO

Title: 000233120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Br2NO3S
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: -1435.49787997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6047 3.3303 1.5141 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5995 -178.6305 -177.7455 6.3453 2.7725 2.1186

JOB |

Energies

Energy Value Units
SCF Done: -1435.49790517 Eh
Zero-point correction 0.270109 Eh
Thermal correction to Energy 0.293599 Eh
Thermal correction to Enthalpy 0.294543 Eh
Thermal correction to Gibbs Free Energy 0.213221 Eh
Sum of electronic and zero-point Energies -1435.227796 Eh
Sum of electronic and thermal Energies -1435.204306 Eh
Sum of electronic and thermal Enthalpies -1435.203362 Eh
Sum of electronic and thermal Free Energies -1435.284684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7230 2.7382 2.8178 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6020 -177.4046 -174.2054 4.9652 6.7845 3.6384

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