GENERAL INFO

Title: 000048173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -723.766454641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6336 1.2688 0.2559 1.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5801 -96.8574 -97.0624 -4.7491 -0.0729 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -723.766362601 Eh
Zero-point correction 0.231551 Eh
Thermal correction to Energy 0.247333 Eh
Thermal correction to Enthalpy 0.248277 Eh
Thermal correction to Gibbs Free Energy 0.187605 Eh
Sum of electronic and zero-point Energies -723.534812 Eh
Sum of electronic and thermal Energies -723.519030 Eh
Sum of electronic and thermal Enthalpies -723.518086 Eh
Sum of electronic and thermal Free Energies -723.578758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 -1.3497 -0.0226 1.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8149 -95.6805 -96.7619 6.0935 -1.6418 -0.8705

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