GENERAL INFO

Title: 000170166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -722.470597012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3739 -1.3201 -0.0046 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2177 -83.8287 -88.3321 22.3014 0.0453 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -722.470620847 Eh
Zero-point correction 0.208077 Eh
Thermal correction to Energy 0.220421 Eh
Thermal correction to Enthalpy 0.221365 Eh
Thermal correction to Gibbs Free Energy 0.169353 Eh
Sum of electronic and zero-point Energies -722.262544 Eh
Sum of electronic and thermal Energies -722.250200 Eh
Sum of electronic and thermal Enthalpies -722.249256 Eh
Sum of electronic and thermal Free Energies -722.301268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4163 -1.2063 0.0055 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7499 -85.4676 -88.3322 -22.6818 0.0477 -0.0025

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