GENERAL INFO

Title: 000118395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -640.234589293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5319 -5.5687 -0.0848 7.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3199 -90.3285 -75.2025 -13.4296 -0.1335 -0.2881

JOB |

Energies

Energy Value Units
SCF Done: -640.234578307 Eh
Zero-point correction 0.155866 Eh
Thermal correction to Energy 0.167476 Eh
Thermal correction to Enthalpy 0.168421 Eh
Thermal correction to Gibbs Free Energy 0.118173 Eh
Sum of electronic and zero-point Energies -640.078712 Eh
Sum of electronic and thermal Energies -640.067102 Eh
Sum of electronic and thermal Enthalpies -640.066158 Eh
Sum of electronic and thermal Free Energies -640.116405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9142 -5.1616 -0.0012 7.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2932 -92.5774 -75.1970 11.0020 0.0045 0.0038

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