GENERAL INFO

Title: 000272212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17BrO3S
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: -1407.88927198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6502 -2.6223 2.6708 5.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5041 -157.0432 -170.3736 -3.9463 8.1263 12.6693

JOB |

Energies

Energy Value Units
SCF Done: -1407.88929163 Eh
Zero-point correction 0.310331 Eh
Thermal correction to Energy 0.334391 Eh
Thermal correction to Enthalpy 0.335335 Eh
Thermal correction to Gibbs Free Energy 0.251852 Eh
Sum of electronic and zero-point Energies -1407.578961 Eh
Sum of electronic and thermal Energies -1407.554901 Eh
Sum of electronic and thermal Enthalpies -1407.553957 Eh
Sum of electronic and thermal Free Energies -1407.637440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4920 2.7059 -2.8519 5.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2353 -155.8618 -170.0709 7.3256 -12.1368 11.6353

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