GENERAL INFO

Title: 000294808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Br2NO4S
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: -1553.43858216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3420 -5.0358 -0.4072 5.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3992 -186.6262 -195.8357 4.0217 -15.8541 -4.2575

JOB |

Energies

Energy Value Units
SCF Done: -1553.43848405 Eh
Zero-point correction 0.364472 Eh
Thermal correction to Energy 0.393685 Eh
Thermal correction to Enthalpy 0.394629 Eh
Thermal correction to Gibbs Free Energy 0.300080 Eh
Sum of electronic and zero-point Energies -1553.074012 Eh
Sum of electronic and thermal Energies -1553.044799 Eh
Sum of electronic and thermal Enthalpies -1553.043855 Eh
Sum of electronic and thermal Free Energies -1553.138404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5256 4.0904 -1.3553 5.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6199 -177.1122 -194.7943 5.9260 16.7007 8.4892

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