GENERAL INFO

Title: 000269620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O2
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: -533.187045373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5298 -3.2067 -0.4365 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0210 -73.1091 -67.4541 -4.4139 1.3126 1.9293

JOB |

Energies

Energy Value Units
SCF Done: -533.187051051 Eh
Zero-point correction 0.192295 Eh
Thermal correction to Energy 0.201951 Eh
Thermal correction to Enthalpy 0.202895 Eh
Thermal correction to Gibbs Free Energy 0.158030 Eh
Sum of electronic and zero-point Energies -532.994756 Eh
Sum of electronic and thermal Energies -532.985100 Eh
Sum of electronic and thermal Enthalpies -532.984156 Eh
Sum of electronic and thermal Free Energies -533.029021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6477 -3.0863 -0.7599 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7426 -73.1516 -67.1233 -5.4758 1.4400 1.0006

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