GENERAL INFO

Title: 000112848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -722.482238200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7471 -8.1517 0.0103 9.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2060 -95.0423 -88.3079 1.3862 0.0337 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -722.482239795 Eh
Zero-point correction 0.207989 Eh
Thermal correction to Energy 0.221350 Eh
Thermal correction to Enthalpy 0.222294 Eh
Thermal correction to Gibbs Free Energy 0.167875 Eh
Sum of electronic and zero-point Energies -722.274251 Eh
Sum of electronic and thermal Energies -722.260890 Eh
Sum of electronic and thermal Enthalpies -722.259945 Eh
Sum of electronic and thermal Free Energies -722.314365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8400 8.0969 0.0122 9.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5612 -94.9283 -88.3080 1.8121 -0.0381 -0.0185

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