GENERAL INFO

Title: 000248299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O2
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: -717.487273500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3665 -5.0271 -0.3869 13.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4080 -91.1832 -81.9458 -13.1071 -3.4598 -1.1403

JOB |

Energies

Energy Value Units
SCF Done: -717.487239641 Eh
Zero-point correction 0.191429 Eh
Thermal correction to Energy 0.203445 Eh
Thermal correction to Enthalpy 0.204389 Eh
Thermal correction to Gibbs Free Energy 0.151974 Eh
Sum of electronic and zero-point Energies -717.295810 Eh
Sum of electronic and thermal Energies -717.283795 Eh
Sum of electronic and thermal Enthalpies -717.282851 Eh
Sum of electronic and thermal Free Energies -717.335265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9368 3.0714 -1.2526 13.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9271 -85.7700 -84.3780 11.1594 -6.8722 2.8354

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