GENERAL INFO

Title: 000001865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -646.464215035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1381 -0.1882 3.1211 6.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9663 -89.0859 -79.1472 -1.2449 7.1478 0.3205

JOB |

Energies

Energy Value Units
SCF Done: -646.464205067 Eh
Zero-point correction 0.199598 Eh
Thermal correction to Energy 0.212400 Eh
Thermal correction to Enthalpy 0.213345 Eh
Thermal correction to Gibbs Free Energy 0.159113 Eh
Sum of electronic and zero-point Energies -646.264607 Eh
Sum of electronic and thermal Energies -646.251805 Eh
Sum of electronic and thermal Enthalpies -646.250860 Eh
Sum of electronic and thermal Free Energies -646.305092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1183 -0.4050 3.1393 6.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8136 -89.0193 -79.0926 -1.8010 6.6778 -0.1572

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