GENERAL INFO

Title: 000134941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70228
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: -722.510214058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 2.7095 3.5398 4.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2400 -94.0729 -86.0741 -12.1034 5.5664 -3.6443

JOB |

Energies

Energy Value Units
SCF Done: -722.510243926 Eh
Zero-point correction 0.210392 Eh
Thermal correction to Energy 0.224400 Eh
Thermal correction to Enthalpy 0.225344 Eh
Thermal correction to Gibbs Free Energy 0.168823 Eh
Sum of electronic and zero-point Energies -722.299852 Eh
Sum of electronic and thermal Energies -722.285844 Eh
Sum of electronic and thermal Enthalpies -722.284900 Eh
Sum of electronic and thermal Free Energies -722.341421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2464 -2.7414 3.4458 4.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8373 -91.8370 -85.0785 -13.7000 -6.3647 4.0055

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