GENERAL INFO

Title: 000070513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2
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: -600.826147515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1125 -1.6298 -2.8509 4.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8890 -79.8368 -67.6662 1.8376 7.5596 -2.4366

JOB |

Energies

Energy Value Units
SCF Done: -600.826143986 Eh
Zero-point correction 0.124037 Eh
Thermal correction to Energy 0.135104 Eh
Thermal correction to Enthalpy 0.136048 Eh
Thermal correction to Gibbs Free Energy 0.086017 Eh
Sum of electronic and zero-point Energies -600.702107 Eh
Sum of electronic and thermal Energies -600.691040 Eh
Sum of electronic and thermal Enthalpies -600.690096 Eh
Sum of electronic and thermal Free Energies -600.740127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9069 1.5732 3.0898 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5862 -79.1483 -68.4011 -0.9480 -7.4040 -3.2557

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