GENERAL INFO

Title: 000123209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91501
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: -492.817935587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5953 -3.6477 0.0006 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5133 -52.3722 -58.9336 -8.8583 0.0094 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -492.817952654 Eh
Zero-point correction 0.139308 Eh
Thermal correction to Energy 0.149003 Eh
Thermal correction to Enthalpy 0.149947 Eh
Thermal correction to Gibbs Free Energy 0.104189 Eh
Sum of electronic and zero-point Energies -492.678644 Eh
Sum of electronic and thermal Energies -492.668950 Eh
Sum of electronic and thermal Enthalpies -492.668006 Eh
Sum of electronic and thermal Free Energies -492.713763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8361 -3.5326 -0.0005 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2640 -53.4650 -58.9337 -9.7660 0.0049 -0.0014

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