GENERAL INFO

Title: 000178455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 N 4 O 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: -1210.09377707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3181 2.5842 -2.2570 3.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0779 -127.8454 -140.7085 -4.8235 -4.4589 -8.4157

JOB |

Energies

Energy Value Units
SCF Done: -1210.09369569 Eh
Zero-point correction 0.284799 Eh
Thermal correction to Energy 0.307090 Eh
Thermal correction to Enthalpy 0.308034 Eh
Thermal correction to Gibbs Free Energy 0.228689 Eh
Sum of electronic and zero-point Energies -1209.808897 Eh
Sum of electronic and thermal Energies -1209.786606 Eh
Sum of electronic and thermal Enthalpies -1209.785662 Eh
Sum of electronic and thermal Free Energies -1209.865007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3411 3.2574 1.0490 3.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0807 -121.6828 -145.2528 0.9397 -5.7698 2.5900

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