GENERAL INFO

Title: 000187224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 1 N 5 O 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: -785.383260048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 5.5220 -0.6356 5.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4335 -105.1271 -117.4238 -35.2530 4.0174 -0.3996

JOB |

Energies

Energy Value Units
SCF Done: -785.383269285 Eh
Zero-point correction 0.182814 Eh
Thermal correction to Energy 0.197829 Eh
Thermal correction to Enthalpy 0.198773 Eh
Thermal correction to Gibbs Free Energy 0.138701 Eh
Sum of electronic and zero-point Energies -785.200455 Eh
Sum of electronic and thermal Energies -785.185440 Eh
Sum of electronic and thermal Enthalpies -785.184496 Eh
Sum of electronic and thermal Free Energies -785.244569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5114 -5.5573 0.0255 5.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1177 -105.7178 -117.3536 41.7657 -0.2019 0.1033

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