GENERAL INFO

Title: 000227598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143066
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: -532.024947394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7429 1.0196 0.0009 1.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0477 -72.4565 -65.3297 9.3187 0.0031 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -532.024953095 Eh
Zero-point correction 0.166035 Eh
Thermal correction to Energy 0.176639 Eh
Thermal correction to Enthalpy 0.177583 Eh
Thermal correction to Gibbs Free Energy 0.128924 Eh
Sum of electronic and zero-point Energies -531.858918 Eh
Sum of electronic and thermal Energies -531.848314 Eh
Sum of electronic and thermal Enthalpies -531.847370 Eh
Sum of electronic and thermal Free Energies -531.896029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7889 0.9843 0.0009 1.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0968 -73.3155 -65.3295 8.0895 0.0035 0.0024

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