GENERAL INFO

Title: 000268189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O3
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: -608.395714320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8490 -1.1049 1.9794 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2936 -80.6842 -66.3909 8.1808 3.1696 -6.5558

JOB |

Energies

Energy Value Units
SCF Done: -608.395667683 Eh
Zero-point correction 0.192170 Eh
Thermal correction to Energy 0.205188 Eh
Thermal correction to Enthalpy 0.206132 Eh
Thermal correction to Gibbs Free Energy 0.152908 Eh
Sum of electronic and zero-point Energies -608.203497 Eh
Sum of electronic and thermal Energies -608.190480 Eh
Sum of electronic and thermal Enthalpies -608.189536 Eh
Sum of electronic and thermal Free Energies -608.242759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8853 2.0793 -0.7323 4.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6889 -67.4286 -79.4818 -4.1781 -7.7783 -7.3180

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