GENERAL INFO

Title: 000079101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -608.382353848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9848 -3.1353 -0.7535 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4872 -65.0595 -74.0345 1.6043 1.4119 3.0156

JOB |

Energies

Energy Value Units
SCF Done: -608.382332492 Eh
Zero-point correction 0.194324 Eh
Thermal correction to Energy 0.206962 Eh
Thermal correction to Enthalpy 0.207906 Eh
Thermal correction to Gibbs Free Energy 0.154212 Eh
Sum of electronic and zero-point Energies -608.188008 Eh
Sum of electronic and thermal Energies -608.175371 Eh
Sum of electronic and thermal Enthalpies -608.174427 Eh
Sum of electronic and thermal Free Energies -608.228121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8241 3.2746 -0.7802 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9492 -65.7312 -73.8849 1.8760 -1.6587 -3.0316

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