GENERAL INFO

Title: 000002327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -929.255225490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5947 3.7994 2.6353 8.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0973 -94.0266 -108.9961 4.9945 -21.9105 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -929.255224360 Eh
Zero-point correction 0.255792 Eh
Thermal correction to Energy 0.275181 Eh
Thermal correction to Enthalpy 0.276125 Eh
Thermal correction to Gibbs Free Energy 0.205608 Eh
Sum of electronic and zero-point Energies -928.999433 Eh
Sum of electronic and thermal Energies -928.980044 Eh
Sum of electronic and thermal Enthalpies -928.979099 Eh
Sum of electronic and thermal Free Energies -929.049617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5788 -3.5647 -2.9814 8.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6805 -93.8963 -109.1930 -7.2289 21.0165 0.1551

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