GENERAL INFO

Title: 000135422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 N 3 O 2
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: -445.438327809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4757 -0.2098 0.7853 3.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2857 -75.6114 -59.8809 0.7490 2.3813 0.8490

JOB |

Energies

Energy Value Units
SCF Done: -445.438329131 Eh
Zero-point correction 0.105106 Eh
Thermal correction to Energy 0.114999 Eh
Thermal correction to Enthalpy 0.115943 Eh
Thermal correction to Gibbs Free Energy 0.067206 Eh
Sum of electronic and zero-point Energies -445.333223 Eh
Sum of electronic and thermal Energies -445.323330 Eh
Sum of electronic and thermal Enthalpies -445.322386 Eh
Sum of electronic and thermal Free Energies -445.371123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4777 -0.2785 0.7534 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3814 -75.0520 -60.0024 3.3033 -2.8949 -1.4390

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