GENERAL INFO

Title: 000265405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.058340316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0031 0.9515 1.1583 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4666 -69.8899 -79.0332 0.5702 -4.9771 2.0655

JOB |

Energies

Energy Value Units
SCF Done: -608.058334470 Eh
Zero-point correction 0.176910 Eh
Thermal correction to Energy 0.188785 Eh
Thermal correction to Enthalpy 0.189729 Eh
Thermal correction to Gibbs Free Energy 0.138599 Eh
Sum of electronic and zero-point Energies -607.881424 Eh
Sum of electronic and thermal Energies -607.869550 Eh
Sum of electronic and thermal Enthalpies -607.868605 Eh
Sum of electronic and thermal Free Energies -607.919736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 -1.0152 -0.9837 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1964 -69.5559 -80.1358 -0.6175 3.4463 0.7952

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