GENERAL INFO

Title: 000243026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2
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: -531.832097947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5181 3.2469 0.4745 6.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4836 -66.0008 -64.3488 -9.8501 7.6954 0.1819

JOB |

Energies

Energy Value Units
SCF Done: -531.832074121 Eh
Zero-point correction 0.163050 Eh
Thermal correction to Energy 0.174349 Eh
Thermal correction to Enthalpy 0.175293 Eh
Thermal correction to Gibbs Free Energy 0.126218 Eh
Sum of electronic and zero-point Energies -531.669024 Eh
Sum of electronic and thermal Energies -531.657725 Eh
Sum of electronic and thermal Enthalpies -531.656781 Eh
Sum of electronic and thermal Free Energies -531.705856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9572 -4.0645 -0.3618 6.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4223 -69.1749 -64.8302 9.4599 -7.2887 1.6295

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