GENERAL INFO

Title: 000021987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 8
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: -708.639123344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.1719 0.0007 3.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7451 -77.1074 -87.0459 -0.0022 0.8093 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -708.639123345 Eh
Zero-point correction 0.165506 Eh
Thermal correction to Energy 0.178343 Eh
Thermal correction to Enthalpy 0.179287 Eh
Thermal correction to Gibbs Free Energy 0.125672 Eh
Sum of electronic and zero-point Energies -708.473617 Eh
Sum of electronic and thermal Energies -708.460780 Eh
Sum of electronic and thermal Enthalpies -708.459836 Eh
Sum of electronic and thermal Free Energies -708.513451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.1719 0.0014 3.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7442 -77.4317 -87.0469 -0.0001 -0.8303 -0.0030

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