GENERAL INFO

Title: 000112849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -606.915944209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8860 0.1749 -1.5546 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5831 -65.8633 -78.5719 -5.2743 -6.8211 -1.3543

JOB |

Energies

Energy Value Units
SCF Done: -606.915950979 Eh
Zero-point correction 0.157386 Eh
Thermal correction to Energy 0.167803 Eh
Thermal correction to Enthalpy 0.168748 Eh
Thermal correction to Gibbs Free Energy 0.120218 Eh
Sum of electronic and zero-point Energies -606.758565 Eh
Sum of electronic and thermal Energies -606.748148 Eh
Sum of electronic and thermal Enthalpies -606.747203 Eh
Sum of electronic and thermal Free Energies -606.795733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9205 0.0403 1.4520 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1947 -66.1750 -77.8923 5.8397 -5.8518 2.0954

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