GENERAL INFO

Title: 000012872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10466
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: -828.411611832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8480 -10.9835 -0.0330 12.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3606 -94.2456 -94.3316 5.2852 0.0456 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -828.411613534 Eh
Zero-point correction 0.165246 Eh
Thermal correction to Energy 0.180558 Eh
Thermal correction to Enthalpy 0.181502 Eh
Thermal correction to Gibbs Free Energy 0.119629 Eh
Sum of electronic and zero-point Energies -828.246368 Eh
Sum of electronic and thermal Energies -828.231056 Eh
Sum of electronic and thermal Enthalpies -828.230111 Eh
Sum of electronic and thermal Free Energies -828.291985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9598 -10.9131 -0.0018 12.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7440 -94.0254 -94.3316 3.9767 0.0166 -0.0003

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