GENERAL INFO

Title: 000285573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO3S
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: -1230.14735330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6519 -3.2403 -1.3786 7.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6344 -126.1638 -131.7159 7.5916 2.2459 2.1431

JOB |

Energies

Energy Value Units
SCF Done: -1230.14733589 Eh
Zero-point correction 0.207630 Eh
Thermal correction to Energy 0.225810 Eh
Thermal correction to Enthalpy 0.226755 Eh
Thermal correction to Gibbs Free Energy 0.156800 Eh
Sum of electronic and zero-point Energies -1229.939706 Eh
Sum of electronic and thermal Energies -1229.921525 Eh
Sum of electronic and thermal Enthalpies -1229.920581 Eh
Sum of electronic and thermal Free Energies -1229.990535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3829 3.3186 2.2089 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5113 -127.9231 -131.6118 -13.2098 -7.7130 1.7388

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