GENERAL INFO

Title: 000064867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 3
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: -684.378741720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9826 -2.8643 1.1772 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5736 -79.1496 -83.6405 9.8519 -1.4983 7.1076

JOB |

Energies

Energy Value Units
SCF Done: -684.378745784 Eh
Zero-point correction 0.203126 Eh
Thermal correction to Energy 0.217264 Eh
Thermal correction to Enthalpy 0.218208 Eh
Thermal correction to Gibbs Free Energy 0.159998 Eh
Sum of electronic and zero-point Energies -684.175620 Eh
Sum of electronic and thermal Energies -684.161482 Eh
Sum of electronic and thermal Enthalpies -684.160538 Eh
Sum of electronic and thermal Free Energies -684.218748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9626 2.9703 -0.8977 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8558 -81.1560 -82.3713 -9.6759 0.5221 7.0129

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