GENERAL INFO

Title: 000025603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 O 14
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: -1611.48412595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 2.1481 -1.1968 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7541 -160.0383 -157.3202 2.9364 -3.6843 -3.0249

JOB |

Energies

Energy Value Units
SCF Done: -1611.48413730 Eh
Zero-point correction 0.173856 Eh
Thermal correction to Energy 0.200443 Eh
Thermal correction to Enthalpy 0.201388 Eh
Thermal correction to Gibbs Free Energy 0.109726 Eh
Sum of electronic and zero-point Energies -1611.310282 Eh
Sum of electronic and thermal Energies -1611.283694 Eh
Sum of electronic and thermal Enthalpies -1611.282750 Eh
Sum of electronic and thermal Free Energies -1611.374411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1840 -1.4278 -1.9880 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6486 -162.0492 -155.2969 1.4984 4.6812 0.8195

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