GENERAL INFO

Title: 000011220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 1 N 3 O 6
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: -666.036283600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 -0.1349 -2.8664 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4303 -76.4584 -66.4552 0.0236 0.4529 0.4684

JOB |

Energies

Energy Value Units
SCF Done: -666.036277218 Eh
Zero-point correction 0.037216 Eh
Thermal correction to Energy 0.048406 Eh
Thermal correction to Enthalpy 0.049350 Eh
Thermal correction to Gibbs Free Energy -0.002337 Eh
Sum of electronic and zero-point Energies -665.999061 Eh
Sum of electronic and thermal Energies -665.987872 Eh
Sum of electronic and thermal Enthalpies -665.986927 Eh
Sum of electronic and thermal Free Energies -666.038615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8720 0.0052 -0.0062 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7426 -76.4721 -76.4593 -0.0123 0.0129 -0.0134

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