GENERAL INFO

Title: 000261421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.311164544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4704 -2.8828 1.0818 6.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8294 -79.5577 -68.5538 6.3815 -0.9510 0.3663

JOB |

Energies

Energy Value Units
SCF Done: -571.311046248 Eh
Zero-point correction 0.198524 Eh
Thermal correction to Energy 0.209102 Eh
Thermal correction to Enthalpy 0.210046 Eh
Thermal correction to Gibbs Free Energy 0.161085 Eh
Sum of electronic and zero-point Energies -571.112522 Eh
Sum of electronic and thermal Energies -571.101945 Eh
Sum of electronic and thermal Enthalpies -571.101001 Eh
Sum of electronic and thermal Free Energies -571.149962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2220 -3.3235 1.0436 6.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4459 -78.9871 -68.7201 5.8595 0.4977 -0.3917

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