GENERAL INFO

Title: 000263875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrNO2S
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: -1159.70164717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9150 1.3160 3.3166 3.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4447 -141.3167 -134.2937 13.5238 5.5925 -5.3509

JOB |

Energies

Energy Value Units
SCF Done: -1159.70156610 Eh
Zero-point correction 0.294784 Eh
Thermal correction to Energy 0.313407 Eh
Thermal correction to Enthalpy 0.314351 Eh
Thermal correction to Gibbs Free Energy 0.242945 Eh
Sum of electronic and zero-point Energies -1159.406782 Eh
Sum of electronic and thermal Energies -1159.388159 Eh
Sum of electronic and thermal Enthalpies -1159.387215 Eh
Sum of electronic and thermal Free Energies -1159.458621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 1.0920 -3.4234 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5706 -139.4664 -133.8126 -16.5204 5.4691 7.3951

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