GENERAL INFO

Title: 000269820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174172
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: -532.004796320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 1.8174 -0.0011 2.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1228 -67.7909 -65.1788 6.5871 -0.0008 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -532.004794431 Eh
Zero-point correction 0.164561 Eh
Thermal correction to Energy 0.175280 Eh
Thermal correction to Enthalpy 0.176224 Eh
Thermal correction to Gibbs Free Energy 0.128181 Eh
Sum of electronic and zero-point Energies -531.840234 Eh
Sum of electronic and thermal Energies -531.829515 Eh
Sum of electronic and thermal Enthalpies -531.828570 Eh
Sum of electronic and thermal Free Energies -531.876613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3132 -1.8731 0.0004 2.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1871 -68.1114 -65.1787 -6.3417 -0.0001 0.0019

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