GENERAL INFO

Title: 000035153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -410.543548221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9877 0.0036 -1.5009 2.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7891 -65.4555 -66.4011 0.0104 -3.5536 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -410.543544669 Eh
Zero-point correction 0.134605 Eh
Thermal correction to Energy 0.143594 Eh
Thermal correction to Enthalpy 0.144538 Eh
Thermal correction to Gibbs Free Energy 0.098103 Eh
Sum of electronic and zero-point Energies -410.408940 Eh
Sum of electronic and thermal Energies -410.399951 Eh
Sum of electronic and thermal Enthalpies -410.399007 Eh
Sum of electronic and thermal Free Energies -410.445442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1741 0.0040 1.2145 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4268 -65.4550 -65.2106 -0.0071 -1.0717 0.0027

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