GENERAL INFO

Title: 000011811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 4
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: -797.699975739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 -0.3167 -1.1299 1.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0980 -81.3601 -100.0798 -2.3618 6.6323 -4.7216

JOB |

Energies

Energy Value Units
SCF Done: -797.699932786 Eh
Zero-point correction 0.213953 Eh
Thermal correction to Energy 0.229823 Eh
Thermal correction to Enthalpy 0.230767 Eh
Thermal correction to Gibbs Free Energy 0.169928 Eh
Sum of electronic and zero-point Energies -797.485979 Eh
Sum of electronic and thermal Energies -797.470110 Eh
Sum of electronic and thermal Enthalpies -797.469166 Eh
Sum of electronic and thermal Free Energies -797.530005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2857 0.2137 -1.1628 1.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6588 -80.7733 -100.9874 -3.0110 -5.9297 2.7475

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