GENERAL INFO

Title: 000125209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 5 O 3
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: -899.952609491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8063 -0.0872 -2.0043 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3951 -127.6519 -118.6633 -9.7234 -1.9211 0.9064

JOB |

Energies

Energy Value Units
SCF Done: -899.952593926 Eh
Zero-point correction 0.229046 Eh
Thermal correction to Energy 0.246686 Eh
Thermal correction to Enthalpy 0.247630 Eh
Thermal correction to Gibbs Free Energy 0.181262 Eh
Sum of electronic and zero-point Energies -899.723548 Eh
Sum of electronic and thermal Energies -899.705908 Eh
Sum of electronic and thermal Enthalpies -899.704964 Eh
Sum of electronic and thermal Free Energies -899.771332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 -0.1657 1.8929 2.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5694 -131.9257 -117.4276 2.7567 -2.4659 1.0017

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