GENERAL INFO

Title: 000146695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 4
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: -828.431794521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4940 3.5327 0.0006 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7087 -100.9682 -91.3502 6.3656 -0.0024 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -828.431785645 Eh
Zero-point correction 0.167063 Eh
Thermal correction to Energy 0.181578 Eh
Thermal correction to Enthalpy 0.182522 Eh
Thermal correction to Gibbs Free Energy 0.124073 Eh
Sum of electronic and zero-point Energies -828.264722 Eh
Sum of electronic and thermal Energies -828.250208 Eh
Sum of electronic and thermal Enthalpies -828.249264 Eh
Sum of electronic and thermal Free Energies -828.307713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5507 3.4758 -0.0006 4.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5271 -100.6389 -91.3500 -6.5542 -0.0028 0.0013

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