GENERAL INFO

Title: 000075810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47778
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: -492.775955925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9545 2.0735 -0.5252 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1563 -64.1461 -59.4321 -1.7311 1.6952 1.0918

JOB |

Energies

Energy Value Units
SCF Done: -492.775925513 Eh
Zero-point correction 0.137987 Eh
Thermal correction to Energy 0.147841 Eh
Thermal correction to Enthalpy 0.148785 Eh
Thermal correction to Gibbs Free Energy 0.101005 Eh
Sum of electronic and zero-point Energies -492.637938 Eh
Sum of electronic and thermal Energies -492.628085 Eh
Sum of electronic and thermal Enthalpies -492.627141 Eh
Sum of electronic and thermal Free Energies -492.674921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 -2.2593 0.0066 2.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4391 -64.4246 -59.2831 3.5500 0.0148 0.0258

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