GENERAL INFO

Title: 000113402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 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: -753.381087093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 -2.7218 0.0981 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9452 -107.6941 -85.0389 -16.2451 0.8413 0.2086

JOB |

Energies

Energy Value Units
SCF Done: -753.381070350 Eh
Zero-point correction 0.162782 Eh
Thermal correction to Energy 0.176505 Eh
Thermal correction to Enthalpy 0.177449 Eh
Thermal correction to Gibbs Free Energy 0.121511 Eh
Sum of electronic and zero-point Energies -753.218288 Eh
Sum of electronic and thermal Energies -753.204566 Eh
Sum of electronic and thermal Enthalpies -753.203621 Eh
Sum of electronic and thermal Free Energies -753.259560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3828 2.6411 -0.0070 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2691 -108.7282 -85.0500 14.2994 -0.0136 -0.0401

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