GENERAL INFO

Title: 000035304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 1 N 5
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: -521.148035306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6678 3.0914 -1.0083 4.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5228 -75.5627 -81.0073 -9.1542 3.3611 5.2724

JOB |

Energies

Energy Value Units
SCF Done: -521.148005784 Eh
Zero-point correction 0.170641 Eh
Thermal correction to Energy 0.182295 Eh
Thermal correction to Enthalpy 0.183239 Eh
Thermal correction to Gibbs Free Energy 0.130858 Eh
Sum of electronic and zero-point Energies -520.977365 Eh
Sum of electronic and thermal Energies -520.965711 Eh
Sum of electronic and thermal Enthalpies -520.964767 Eh
Sum of electronic and thermal Free Energies -521.017148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9108 1.4825 0.4454 4.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3866 -66.1193 -79.1812 5.2236 4.0512 -2.9727

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