GENERAL INFO

Title: 000135171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69108
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: -608.281411439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9515 4.1234 1.8572 4.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7240 -79.6778 -72.8059 10.1585 -0.0426 1.7883

JOB |

Energies

Energy Value Units
SCF Done: -608.281405189 Eh
Zero-point correction 0.189463 Eh
Thermal correction to Energy 0.203157 Eh
Thermal correction to Enthalpy 0.204101 Eh
Thermal correction to Gibbs Free Energy 0.145763 Eh
Sum of electronic and zero-point Energies -608.091942 Eh
Sum of electronic and thermal Energies -608.078248 Eh
Sum of electronic and thermal Enthalpies -608.077304 Eh
Sum of electronic and thermal Free Energies -608.135642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5691 2.6689 -3.2460 4.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7516 -76.0838 -73.1047 -10.5783 3.9216 0.7315

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