GENERAL INFO

Title: 000254213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32BrNS2
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: -1758.39738660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1437 -0.0174 0.7415 4.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5646 -170.6271 -185.8593 7.4914 -9.4017 1.6838

JOB |

Energies

Energy Value Units
SCF Done: -1758.39730891 Eh
Zero-point correction 0.491224 Eh
Thermal correction to Energy 0.521009 Eh
Thermal correction to Enthalpy 0.521953 Eh
Thermal correction to Gibbs Free Energy 0.424821 Eh
Sum of electronic and zero-point Energies -1757.906084 Eh
Sum of electronic and thermal Energies -1757.876300 Eh
Sum of electronic and thermal Enthalpies -1757.875356 Eh
Sum of electronic and thermal Free Energies -1757.972488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9489 0.5707 1.3435 4.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3868 -173.2725 -183.6595 10.7758 -7.6573 1.4780

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