GENERAL INFO

Title: 000087963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56811
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: -492.765421664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4664 -2.1837 -0.0048 4.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5896 -58.8110 -59.1627 -0.1890 -0.0135 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -492.765421938 Eh
Zero-point correction 0.138110 Eh
Thermal correction to Energy 0.147708 Eh
Thermal correction to Enthalpy 0.148652 Eh
Thermal correction to Gibbs Free Energy 0.102001 Eh
Sum of electronic and zero-point Energies -492.627312 Eh
Sum of electronic and thermal Energies -492.617714 Eh
Sum of electronic and thermal Enthalpies -492.616770 Eh
Sum of electronic and thermal Free Energies -492.663421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5004 -2.1128 -0.0043 4.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1331 -58.8729 -59.1627 -0.6257 -0.0161 -0.0008

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