GENERAL INFO

Title: 000289601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.324385855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4235 -2.6285 -0.2133 5.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0028 -91.3273 -75.7411 -3.9802 -0.8389 -1.4762

JOB |

Energies

Energy Value Units
SCF Done: -609.324391662 Eh
Zero-point correction 0.199802 Eh
Thermal correction to Energy 0.212647 Eh
Thermal correction to Enthalpy 0.213591 Eh
Thermal correction to Gibbs Free Energy 0.159435 Eh
Sum of electronic and zero-point Energies -609.124590 Eh
Sum of electronic and thermal Energies -609.111745 Eh
Sum of electronic and thermal Enthalpies -609.110801 Eh
Sum of electronic and thermal Free Energies -609.164956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4520 -2.5887 0.0175 5.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6282 -92.0149 -75.6019 4.9015 0.0175 0.0008

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