GENERAL INFO

Title: 000289114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNS
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: -1042.87757247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8346 3.0672 -0.4818 4.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5468 -106.0518 -127.6174 0.2468 1.1354 2.8931

JOB |

Energies

Energy Value Units
SCF Done: -1042.87760634 Eh
Zero-point correction 0.205388 Eh
Thermal correction to Energy 0.219717 Eh
Thermal correction to Enthalpy 0.220661 Eh
Thermal correction to Gibbs Free Energy 0.162895 Eh
Sum of electronic and zero-point Energies -1042.672218 Eh
Sum of electronic and thermal Energies -1042.657890 Eh
Sum of electronic and thermal Enthalpies -1042.656945 Eh
Sum of electronic and thermal Free Energies -1042.714711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9746 2.9377 0.4418 4.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0357 -104.6206 -127.4362 4.2789 1.4436 -3.2837

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