GENERAL INFO

Title: 000280620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N6O2
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: -712.772220536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9101 -2.3740 -0.9495 3.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8280 -67.2954 -84.9142 -3.0992 -3.9074 -1.5905

JOB |

Energies

Energy Value Units
SCF Done: -712.772199161 Eh
Zero-point correction 0.183830 Eh
Thermal correction to Energy 0.197458 Eh
Thermal correction to Enthalpy 0.198402 Eh
Thermal correction to Gibbs Free Energy 0.143477 Eh
Sum of electronic and zero-point Energies -712.588369 Eh
Sum of electronic and thermal Energies -712.574741 Eh
Sum of electronic and thermal Enthalpies -712.573797 Eh
Sum of electronic and thermal Free Energies -712.628723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7571 2.5340 0.9909 3.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5919 -68.0777 -84.8089 4.3601 3.5673 -1.2344

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