GENERAL INFO

Title: 000114028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94262
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: -1118.88911246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8875 0.9195 0.2484 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4623 -127.3579 -131.3704 5.4443 5.8314 2.7206

JOB |

Energies

Energy Value Units
SCF Done: -1118.88908545 Eh
Zero-point correction 0.295085 Eh
Thermal correction to Energy 0.314811 Eh
Thermal correction to Enthalpy 0.315755 Eh
Thermal correction to Gibbs Free Energy 0.242496 Eh
Sum of electronic and zero-point Energies -1118.594000 Eh
Sum of electronic and thermal Energies -1118.574274 Eh
Sum of electronic and thermal Enthalpies -1118.573330 Eh
Sum of electronic and thermal Free Energies -1118.646589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6512 1.2278 0.4885 2.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5756 -117.6289 -133.2412 -0.4980 -0.0106 -4.3180

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