GENERAL INFO

Title: 000013316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Br 1 N 1 S 1
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: -1202.21452758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8777 -1.3162 0.9187 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2076 -143.9860 -146.1207 1.0287 -0.6048 1.9717

JOB |

Energies

Energy Value Units
SCF Done: -1202.21451313 Eh
Zero-point correction 0.359666 Eh
Thermal correction to Energy 0.381426 Eh
Thermal correction to Enthalpy 0.382370 Eh
Thermal correction to Gibbs Free Energy 0.305930 Eh
Sum of electronic and zero-point Energies -1201.854847 Eh
Sum of electronic and thermal Energies -1201.833087 Eh
Sum of electronic and thermal Enthalpies -1201.832143 Eh
Sum of electronic and thermal Free Energies -1201.908583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1232 1.0417 0.1447 3.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0560 -143.5649 -145.8807 -1.0728 -1.1038 -1.8942

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