GENERAL INFO

Title: 000254231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17BrClNS
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: -1621.13971723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7697 -2.4826 1.4215 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3701 -148.5467 -159.7429 5.4570 9.8374 1.2974

JOB |

Energies

Energy Value Units
SCF Done: -1621.13969864 Eh
Zero-point correction 0.298145 Eh
Thermal correction to Energy 0.319651 Eh
Thermal correction to Enthalpy 0.320595 Eh
Thermal correction to Gibbs Free Energy 0.245239 Eh
Sum of electronic and zero-point Energies -1620.841554 Eh
Sum of electronic and thermal Energies -1620.820048 Eh
Sum of electronic and thermal Enthalpies -1620.819104 Eh
Sum of electronic and thermal Free Energies -1620.894459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6567 2.5584 1.5017 3.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1331 -146.2917 -158.4882 3.4264 -11.2558 -0.2817

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