GENERAL INFO

Title: 000159269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96541
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: -874.036828525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8515 2.8380 1.4345 4.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9355 -98.6664 -96.8978 7.8132 7.4244 7.5615

JOB |

Energies

Energy Value Units
SCF Done: -874.036830175 Eh
Zero-point correction 0.242203 Eh
Thermal correction to Energy 0.258691 Eh
Thermal correction to Enthalpy 0.259635 Eh
Thermal correction to Gibbs Free Energy 0.198188 Eh
Sum of electronic and zero-point Energies -873.794627 Eh
Sum of electronic and thermal Energies -873.778139 Eh
Sum of electronic and thermal Enthalpies -873.777195 Eh
Sum of electronic and thermal Free Energies -873.838642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3397 3.2596 1.7793 4.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7968 -98.7098 -95.7248 2.7806 4.8932 8.0646

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