GENERAL INFO

Title: 000290334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O5
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: -874.090209026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 0.3781 -0.3564 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1334 -105.6307 -105.2351 -6.1164 -2.3891 -0.1525

JOB |

Energies

Energy Value Units
SCF Done: -874.090221987 Eh
Zero-point correction 0.239149 Eh
Thermal correction to Energy 0.257024 Eh
Thermal correction to Enthalpy 0.257968 Eh
Thermal correction to Gibbs Free Energy 0.192318 Eh
Sum of electronic and zero-point Energies -873.851073 Eh
Sum of electronic and thermal Energies -873.833198 Eh
Sum of electronic and thermal Enthalpies -873.832254 Eh
Sum of electronic and thermal Free Energies -873.897904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1897 -0.3541 0.2054 1.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0626 -104.5587 -104.4905 -7.2577 -4.1526 2.5717

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