GENERAL INFO

Title: 000101487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -865.208907017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7726 2.1861 -1.6328 5.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7032 -101.9425 -100.9368 1.0919 -6.5486 2.5263

JOB |

Energies

Energy Value Units
SCF Done: -865.208906150 Eh
Zero-point correction 0.150605 Eh
Thermal correction to Energy 0.164201 Eh
Thermal correction to Enthalpy 0.165145 Eh
Thermal correction to Gibbs Free Energy 0.108713 Eh
Sum of electronic and zero-point Energies -865.058301 Eh
Sum of electronic and thermal Energies -865.044706 Eh
Sum of electronic and thermal Enthalpies -865.043761 Eh
Sum of electronic and thermal Free Energies -865.100193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7266 -2.5296 -1.2163 5.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0714 -103.4298 -97.9707 3.7029 6.1442 -0.8906

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