GENERAL INFO

Title: 000201314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 1 N 3 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: -1118.88512156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9641 3.5202 -1.0414 4.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0865 -116.3320 -130.7539 -4.3589 -5.0902 -4.9856

JOB |

Energies

Energy Value Units
SCF Done: -1118.88508678 Eh
Zero-point correction 0.294554 Eh
Thermal correction to Energy 0.314495 Eh
Thermal correction to Enthalpy 0.315439 Eh
Thermal correction to Gibbs Free Energy 0.240089 Eh
Sum of electronic and zero-point Energies -1118.590533 Eh
Sum of electronic and thermal Energies -1118.570592 Eh
Sum of electronic and thermal Enthalpies -1118.569648 Eh
Sum of electronic and thermal Free Energies -1118.644997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2389 1.8886 -0.8521 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5895 -115.1091 -131.3958 5.3697 -7.2808 -1.5845

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