GENERAL INFO

Title: 000245703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrNS
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: -932.250715312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7827 0.5820 -0.9124 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8914 -106.5161 -108.7145 4.7052 4.4898 0.5930

JOB |

Energies

Energy Value Units
SCF Done: -932.250629858 Eh
Zero-point correction 0.253085 Eh
Thermal correction to Energy 0.267258 Eh
Thermal correction to Enthalpy 0.268202 Eh
Thermal correction to Gibbs Free Energy 0.209521 Eh
Sum of electronic and zero-point Energies -931.997544 Eh
Sum of electronic and thermal Energies -931.983372 Eh
Sum of electronic and thermal Enthalpies -931.982427 Eh
Sum of electronic and thermal Free Energies -932.041109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7352 -0.5612 1.1025 3.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9782 -105.0016 -108.4043 -6.3351 2.3762 0.6810

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