GENERAL INFO

Title: 000057582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35843
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: -797.683684742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6716 -1.5494 0.0207 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6066 -93.1865 -98.5436 9.1302 -1.2355 3.1193

JOB |

Energies

Energy Value Units
SCF Done: -797.683678447 Eh
Zero-point correction 0.212781 Eh
Thermal correction to Energy 0.228678 Eh
Thermal correction to Enthalpy 0.229623 Eh
Thermal correction to Gibbs Free Energy 0.168561 Eh
Sum of electronic and zero-point Energies -797.470897 Eh
Sum of electronic and thermal Energies -797.455000 Eh
Sum of electronic and thermal Enthalpies -797.454056 Eh
Sum of electronic and thermal Free Energies -797.515117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0837 -0.9222 -0.0635 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0734 -98.8679 -98.5673 -7.7059 -0.3082 -3.2357

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