GENERAL INFO

Title: 000218756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23BrN2O4S2
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: -1765.62228021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4030 0.1384 -0.2018 3.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9914 -163.0933 -161.3871 -21.7633 -5.3579 3.2473

JOB |

Energies

Energy Value Units
SCF Done: -1765.62213714 Eh
Zero-point correction 0.358137 Eh
Thermal correction to Energy 0.385017 Eh
Thermal correction to Enthalpy 0.385961 Eh
Thermal correction to Gibbs Free Energy 0.293837 Eh
Sum of electronic and zero-point Energies -1765.264000 Eh
Sum of electronic and thermal Energies -1765.237121 Eh
Sum of electronic and thermal Enthalpies -1765.236176 Eh
Sum of electronic and thermal Free Energies -1765.328301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4015 0.0176 0.2641 3.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5658 -159.8730 -163.5649 20.8372 -2.6107 3.2544

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