GENERAL INFO

Title: 000077143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48248
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: -723.622940437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4657 -0.3186 0.2393 5.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4202 -80.7295 -87.0826 0.9269 -1.4195 -10.3463

JOB |

Energies

Energy Value Units
SCF Done: -723.622945573 Eh
Zero-point correction 0.231572 Eh
Thermal correction to Energy 0.247062 Eh
Thermal correction to Enthalpy 0.248006 Eh
Thermal correction to Gibbs Free Energy 0.187748 Eh
Sum of electronic and zero-point Energies -723.391373 Eh
Sum of electronic and thermal Energies -723.375883 Eh
Sum of electronic and thermal Enthalpies -723.374939 Eh
Sum of electronic and thermal Free Energies -723.435198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4775 -0.1373 -0.0848 5.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0702 -80.0493 -87.7370 1.4682 0.4190 10.1291

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