GENERAL INFO

Title: 000094665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -684.383463989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3749 -5.6331 -0.0307 7.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9447 -74.9198 -82.2550 10.7188 -0.0575 4.7353

JOB |

Energies

Energy Value Units
SCF Done: -684.383466430 Eh
Zero-point correction 0.203313 Eh
Thermal correction to Energy 0.216363 Eh
Thermal correction to Enthalpy 0.217307 Eh
Thermal correction to Gibbs Free Energy 0.163130 Eh
Sum of electronic and zero-point Energies -684.180154 Eh
Sum of electronic and thermal Energies -684.167103 Eh
Sum of electronic and thermal Enthalpies -684.166159 Eh
Sum of electronic and thermal Free Energies -684.220336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3156 5.6787 0.0254 7.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9060 -74.8282 -82.2935 -11.6205 -0.0363 4.6180

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