GENERAL INFO

Title: 000048771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30102
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: -684.511311363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7630 -0.0165 0.2180 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1644 -93.7324 -76.6492 0.2738 -2.2348 -1.2652

JOB |

Energies

Energy Value Units
SCF Done: -684.511331675 Eh
Zero-point correction 0.203793 Eh
Thermal correction to Energy 0.217940 Eh
Thermal correction to Enthalpy 0.218884 Eh
Thermal correction to Gibbs Free Energy 0.162340 Eh
Sum of electronic and zero-point Energies -684.307539 Eh
Sum of electronic and thermal Energies -684.293392 Eh
Sum of electronic and thermal Enthalpies -684.292448 Eh
Sum of electronic and thermal Free Energies -684.348991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7563 -0.2417 -0.0002 0.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3058 -76.4296 -93.8195 1.8767 0.1240 0.3662

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