GENERAL INFO

Title: 000161023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -492.655208387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 0.3116 -1.5613 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6739 -53.4742 -61.1324 -0.2667 -6.7672 0.5532

JOB |

Energies

Energy Value Units
SCF Done: -492.655205521 Eh
Zero-point correction 0.135867 Eh
Thermal correction to Energy 0.145809 Eh
Thermal correction to Enthalpy 0.146753 Eh
Thermal correction to Gibbs Free Energy 0.101231 Eh
Sum of electronic and zero-point Energies -492.519339 Eh
Sum of electronic and thermal Energies -492.509397 Eh
Sum of electronic and thermal Enthalpies -492.508452 Eh
Sum of electronic and thermal Free Energies -492.553975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8271 0.3111 -1.5084 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3744 -53.4812 -61.4651 -0.3089 -6.4446 0.5728

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