GENERAL INFO

Title: 000261580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.748414379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3352 0.3172 -0.0056 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5103 -51.7875 -59.1605 -5.2582 0.0289 -0.0232

JOB |

Energies

Energy Value Units
SCF Done: -492.748414220 Eh
Zero-point correction 0.138618 Eh
Thermal correction to Energy 0.147988 Eh
Thermal correction to Enthalpy 0.148932 Eh
Thermal correction to Gibbs Free Energy 0.103684 Eh
Sum of electronic and zero-point Energies -492.609796 Eh
Sum of electronic and thermal Energies -492.600426 Eh
Sum of electronic and thermal Enthalpies -492.599482 Eh
Sum of electronic and thermal Free Energies -492.644730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3346 0.3246 0.0001 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4479 -51.7870 -59.1605 5.2018 -0.0004 0.0001

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