GENERAL INFO

Title: 000238048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143911
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: -532.066213662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9887 1.2935 0.5737 4.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4914 -73.8200 -65.3715 9.0125 1.6505 -0.1509

JOB |

Energies

Energy Value Units
SCF Done: -532.066218788 Eh
Zero-point correction 0.166479 Eh
Thermal correction to Energy 0.177718 Eh
Thermal correction to Enthalpy 0.178663 Eh
Thermal correction to Gibbs Free Energy 0.129040 Eh
Sum of electronic and zero-point Energies -531.899739 Eh
Sum of electronic and thermal Energies -531.888500 Eh
Sum of electronic and thermal Enthalpies -531.887556 Eh
Sum of electronic and thermal Free Energies -531.937178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0211 -1.2395 -0.4530 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7799 -74.1678 -65.4028 -8.7092 -1.5208 -0.1508

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