GENERAL INFO

Title: 000187888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -608.061784725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0445 -0.6761 -0.2217 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9242 -81.5791 -78.8541 -8.3514 -9.9942 -6.5031

JOB |

Energies

Energy Value Units
SCF Done: -608.061785993 Eh
Zero-point correction 0.176241 Eh
Thermal correction to Energy 0.187811 Eh
Thermal correction to Enthalpy 0.188756 Eh
Thermal correction to Gibbs Free Energy 0.137036 Eh
Sum of electronic and zero-point Energies -607.885545 Eh
Sum of electronic and thermal Energies -607.873975 Eh
Sum of electronic and thermal Enthalpies -607.873030 Eh
Sum of electronic and thermal Free Energies -607.924750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0793 0.6013 -0.0460 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0627 -86.2123 -74.2091 -13.4124 2.3925 1.9714

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