GENERAL INFO

Title: 000001695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/720
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: -492.714809357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7271 -2.3258 0.6751 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8767 -58.4456 -60.0188 -10.5756 -2.4959 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -492.714805061 Eh
Zero-point correction 0.139905 Eh
Thermal correction to Energy 0.147892 Eh
Thermal correction to Enthalpy 0.148836 Eh
Thermal correction to Gibbs Free Energy 0.107171 Eh
Sum of electronic and zero-point Energies -492.574900 Eh
Sum of electronic and thermal Energies -492.566913 Eh
Sum of electronic and thermal Enthalpies -492.565969 Eh
Sum of electronic and thermal Free Energies -492.607634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7875 2.2205 0.6931 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7386 -57.8699 -60.0797 -10.7823 2.1469 0.0160

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