GENERAL INFO

Title: 000127995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66311
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: -608.278399585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6427 -0.4812 2.2759 3.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2915 -63.2044 -78.0620 -1.2108 1.3290 1.5727

JOB |

Energies

Energy Value Units
SCF Done: -608.278412315 Eh
Zero-point correction 0.189524 Eh
Thermal correction to Energy 0.202860 Eh
Thermal correction to Enthalpy 0.203804 Eh
Thermal correction to Gibbs Free Energy 0.148687 Eh
Sum of electronic and zero-point Energies -608.088888 Eh
Sum of electronic and thermal Energies -608.075553 Eh
Sum of electronic and thermal Enthalpies -608.074608 Eh
Sum of electronic and thermal Free Energies -608.129725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 0.4699 2.0708 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0330 -64.7555 -75.9307 -0.2241 2.4453 -4.7141

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