GENERAL INFO

Title: 000202960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 N 2 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: -543.710904654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9641 -1.1176 -1.9322 4.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9405 -77.6132 -73.3483 -6.3414 -4.4198 -1.7409

JOB |

Energies

Energy Value Units
SCF Done: -543.710935364 Eh
Zero-point correction 0.148811 Eh
Thermal correction to Energy 0.160116 Eh
Thermal correction to Enthalpy 0.161060 Eh
Thermal correction to Gibbs Free Energy 0.110384 Eh
Sum of electronic and zero-point Energies -543.562125 Eh
Sum of electronic and thermal Energies -543.550819 Eh
Sum of electronic and thermal Enthalpies -543.549875 Eh
Sum of electronic and thermal Free Energies -543.600551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 -1.0596 -0.7948 4.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0389 -75.4659 -77.3787 7.7322 5.0088 -3.2887

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