GENERAL INFO

Title: 000037197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23306
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: -492.762934993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 -4.2610 0.0088 4.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1974 -62.4147 -59.1781 -8.9417 0.0264 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -492.762933772 Eh
Zero-point correction 0.136515 Eh
Thermal correction to Energy 0.146016 Eh
Thermal correction to Enthalpy 0.146960 Eh
Thermal correction to Gibbs Free Energy 0.100627 Eh
Sum of electronic and zero-point Energies -492.626419 Eh
Sum of electronic and thermal Energies -492.616918 Eh
Sum of electronic and thermal Enthalpies -492.615974 Eh
Sum of electronic and thermal Free Energies -492.662307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -4.2661 0.0107 4.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4202 -63.1593 -59.1783 -7.7923 0.0277 0.0065

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