GENERAL INFO

Title: 000095508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 1 N 1 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: -371.889096619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2346 -1.6176 2.0433 3.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6840 -46.8992 -49.4989 -3.9592 4.1173 -1.8876

JOB |

Energies

Energy Value Units
SCF Done: -371.889061499 Eh
Zero-point correction 0.069948 Eh
Thermal correction to Energy 0.077890 Eh
Thermal correction to Enthalpy 0.078834 Eh
Thermal correction to Gibbs Free Energy 0.035188 Eh
Sum of electronic and zero-point Energies -371.819113 Eh
Sum of electronic and thermal Energies -371.811171 Eh
Sum of electronic and thermal Enthalpies -371.810227 Eh
Sum of electronic and thermal Free Energies -371.853873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9229 2.5537 -2.1005 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8308 -45.8659 -49.4066 -5.9567 -1.1910 -5.0667

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