GENERAL INFO

Title: 000165328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -875.237166824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0485 -0.3562 2.8513 3.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4267 -114.7868 -98.3210 -1.7561 1.8701 -0.7505

JOB |

Energies

Energy Value Units
SCF Done: -875.237145965 Eh
Zero-point correction 0.265937 Eh
Thermal correction to Energy 0.282664 Eh
Thermal correction to Enthalpy 0.283608 Eh
Thermal correction to Gibbs Free Energy 0.221170 Eh
Sum of electronic and zero-point Energies -874.971209 Eh
Sum of electronic and thermal Energies -874.954482 Eh
Sum of electronic and thermal Enthalpies -874.953538 Eh
Sum of electronic and thermal Free Energies -875.015976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1170 0.3725 2.7985 3.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5074 -114.7203 -97.9517 -1.4224 -2.6642 0.3981

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