GENERAL INFO

Title: 000050985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32570
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: -684.383580899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6237 -1.6518 -1.4051 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8185 -80.3499 -81.9537 1.5189 8.8348 0.4658

JOB |

Energies

Energy Value Units
SCF Done: -684.383580749 Eh
Zero-point correction 0.204731 Eh
Thermal correction to Energy 0.217686 Eh
Thermal correction to Enthalpy 0.218630 Eh
Thermal correction to Gibbs Free Energy 0.164029 Eh
Sum of electronic and zero-point Energies -684.178850 Eh
Sum of electronic and thermal Energies -684.165895 Eh
Sum of electronic and thermal Enthalpies -684.164951 Eh
Sum of electronic and thermal Free Energies -684.219552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 -1.5992 1.4098 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6519 -80.5138 -82.7345 -0.9532 7.8483 -0.3135

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