GENERAL INFO

Title: 000025222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17646
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: -722.432374405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6026 -0.0222 -0.2402 7.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6138 -77.8877 -87.9906 0.4231 -2.8346 1.4925

JOB |

Energies

Energy Value Units
SCF Done: -722.432360487 Eh
Zero-point correction 0.212410 Eh
Thermal correction to Energy 0.225351 Eh
Thermal correction to Enthalpy 0.226295 Eh
Thermal correction to Gibbs Free Energy 0.171538 Eh
Sum of electronic and zero-point Energies -722.219951 Eh
Sum of electronic and thermal Energies -722.207009 Eh
Sum of electronic and thermal Enthalpies -722.206065 Eh
Sum of electronic and thermal Free Energies -722.260822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6051 0.0007 -0.1406 7.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1221 -77.6846 -88.1252 0.4297 -2.1770 0.3170

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