GENERAL INFO

Title: 000077820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -601.994257168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.6668 -0.1580 0.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3580 -86.7671 -67.1449 -2.0798 7.4582 -6.3438

JOB |

Energies

Energy Value Units
SCF Done: -601.994260053 Eh
Zero-point correction 0.145472 Eh
Thermal correction to Energy 0.158113 Eh
Thermal correction to Enthalpy 0.159057 Eh
Thermal correction to Gibbs Free Energy 0.104155 Eh
Sum of electronic and zero-point Energies -601.848788 Eh
Sum of electronic and thermal Energies -601.836147 Eh
Sum of electronic and thermal Enthalpies -601.835203 Eh
Sum of electronic and thermal Free Energies -601.890105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.6841 0.0373 0.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3030 -88.5899 -65.3240 0.0056 7.8965 -0.0040

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