GENERAL INFO

Title: 000001652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 5
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: -874.015623598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2313 -4.0555 0.6778 4.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4360 -103.4100 -103.1984 -6.2438 12.5330 2.5376

JOB |

Energies

Energy Value Units
SCF Done: -874.015610430 Eh
Zero-point correction 0.242436 Eh
Thermal correction to Energy 0.258723 Eh
Thermal correction to Enthalpy 0.259667 Eh
Thermal correction to Gibbs Free Energy 0.198838 Eh
Sum of electronic and zero-point Energies -873.773174 Eh
Sum of electronic and thermal Energies -873.756888 Eh
Sum of electronic and thermal Enthalpies -873.755944 Eh
Sum of electronic and thermal Free Energies -873.816772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2512 -4.0676 0.5207 4.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9718 -103.4063 -103.7920 -7.1622 11.2064 2.9103

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