GENERAL INFO

Title: 000143396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 N 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: -333.210413493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 2.3035 0.0004 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4833 -59.3211 -56.6313 -4.3405 -0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -333.210411530 Eh
Zero-point correction 0.101823 Eh
Thermal correction to Energy 0.109614 Eh
Thermal correction to Enthalpy 0.110558 Eh
Thermal correction to Gibbs Free Energy 0.067616 Eh
Sum of electronic and zero-point Energies -333.108589 Eh
Sum of electronic and thermal Energies -333.100798 Eh
Sum of electronic and thermal Enthalpies -333.099854 Eh
Sum of electronic and thermal Free Energies -333.142795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5920 2.6062 -0.0004 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1170 -54.8111 -56.6313 4.7980 -0.0004 -0.0011

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