GENERAL INFO

Title: 000070632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 1
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: -525.788676677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 -5.1802 -0.0001 6.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7455 -57.2586 -64.1126 8.9561 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -525.788674293 Eh
Zero-point correction 0.123842 Eh
Thermal correction to Energy 0.132506 Eh
Thermal correction to Enthalpy 0.133450 Eh
Thermal correction to Gibbs Free Energy 0.089860 Eh
Sum of electronic and zero-point Energies -525.664833 Eh
Sum of electronic and thermal Energies -525.656168 Eh
Sum of electronic and thermal Enthalpies -525.655224 Eh
Sum of electronic and thermal Free Energies -525.698815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2433 -5.1977 0.0001 6.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3799 -57.8698 -64.1126 -9.7312 0.0004 0.0000

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