GENERAL INFO

Title: 000214830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23BrN2O3S
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: -1406.69651972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2925 3.8272 1.3367 6.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5572 -176.3791 -158.8261 -11.3862 -0.1092 0.6529

JOB |

Energies

Energy Value Units
SCF Done: -1406.69660441 Eh
Zero-point correction 0.374455 Eh
Thermal correction to Energy 0.399154 Eh
Thermal correction to Enthalpy 0.400098 Eh
Thermal correction to Gibbs Free Energy 0.317224 Eh
Sum of electronic and zero-point Energies -1406.322149 Eh
Sum of electronic and thermal Energies -1406.297450 Eh
Sum of electronic and thermal Enthalpies -1406.296506 Eh
Sum of electronic and thermal Free Energies -1406.379381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6104 -4.2791 2.2106 6.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1120 -180.2513 -159.8556 -3.3005 0.6173 4.5465

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