GENERAL INFO

Title: 000283307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNOS
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: -1079.95740521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6223 2.9147 0.0603 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6677 -121.0200 -126.7255 -16.2576 -0.3887 0.2434

JOB |

Energies

Energy Value Units
SCF Done: -1079.95743199 Eh
Zero-point correction 0.201974 Eh
Thermal correction to Energy 0.216286 Eh
Thermal correction to Enthalpy 0.217230 Eh
Thermal correction to Gibbs Free Energy 0.159000 Eh
Sum of electronic and zero-point Energies -1079.755458 Eh
Sum of electronic and thermal Energies -1079.741146 Eh
Sum of electronic and thermal Enthalpies -1079.740202 Eh
Sum of electronic and thermal Free Energies -1079.798432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6617 2.4744 0.0170 2.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0095 -107.0623 -126.7338 -14.3260 -0.0010 0.0122

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