GENERAL INFO

Title: 000252653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNOS
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: -849.237357081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3478 -1.1722 0.8530 1.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4830 -81.8226 -88.2052 3.5754 -3.3170 -1.4024

JOB |

Energies

Energy Value Units
SCF Done: -849.237320652 Eh
Zero-point correction 0.123330 Eh
Thermal correction to Energy 0.133759 Eh
Thermal correction to Enthalpy 0.134703 Eh
Thermal correction to Gibbs Free Energy 0.085706 Eh
Sum of electronic and zero-point Energies -849.113990 Eh
Sum of electronic and thermal Energies -849.103562 Eh
Sum of electronic and thermal Enthalpies -849.102618 Eh
Sum of electronic and thermal Free Energies -849.151614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0770 1.4019 0.8907 1.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0387 -84.2264 -87.9717 7.7583 4.3742 0.9675

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