GENERAL INFO

Title: 000184889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 3 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: -1192.85021676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5229 -1.9113 -3.1844 5.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5925 -113.1757 -134.8151 2.4336 -5.3817 3.2378

JOB |

Energies

Energy Value Units
SCF Done: -1192.85021603 Eh
Zero-point correction 0.281902 Eh
Thermal correction to Energy 0.299525 Eh
Thermal correction to Enthalpy 0.300469 Eh
Thermal correction to Gibbs Free Energy 0.235662 Eh
Sum of electronic and zero-point Energies -1192.568315 Eh
Sum of electronic and thermal Energies -1192.550691 Eh
Sum of electronic and thermal Enthalpies -1192.549747 Eh
Sum of electronic and thermal Free Energies -1192.614554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7635 1.7082 -2.9384 5.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9546 -112.5678 -134.4294 -2.9585 8.7490 -2.0008

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