GENERAL INFO

Title: 000178820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 3 O 4 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: -1495.62194320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2310 -0.5359 -0.0865 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5507 -146.8865 -161.6644 6.9763 1.7490 0.4303

JOB |

Energies

Energy Value Units
SCF Done: -1495.62194578 Eh
Zero-point correction 0.326916 Eh
Thermal correction to Energy 0.350289 Eh
Thermal correction to Enthalpy 0.351233 Eh
Thermal correction to Gibbs Free Energy 0.273255 Eh
Sum of electronic and zero-point Energies -1495.295030 Eh
Sum of electronic and thermal Energies -1495.271657 Eh
Sum of electronic and thermal Enthalpies -1495.270712 Eh
Sum of electronic and thermal Free Energies -1495.348691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2595 0.3060 -0.1267 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3983 -152.1075 -161.5628 12.7550 2.3843 0.6540

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