GENERAL INFO

Title: 000179820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 3 N 3 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: -702.679532916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2743 -0.6641 -3.3522 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3868 -128.3098 -132.0136 6.3135 -0.9252 -3.6620

JOB |

Energies

Energy Value Units
SCF Done: -702.679592454 Eh
Zero-point correction 0.171387 Eh
Thermal correction to Energy 0.189075 Eh
Thermal correction to Enthalpy 0.190020 Eh
Thermal correction to Gibbs Free Energy 0.120340 Eh
Sum of electronic and zero-point Energies -702.508205 Eh
Sum of electronic and thermal Energies -702.490517 Eh
Sum of electronic and thermal Enthalpies -702.489573 Eh
Sum of electronic and thermal Free Energies -702.559252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9572 -1.4273 3.5893 6.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2693 -130.1571 -132.1530 -4.8425 -5.6141 3.4232

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