GENERAL INFO

Title: 000125836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65767
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: -929.266153095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7896 1.2650 -1.6649 5.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3976 -94.5992 -109.4005 2.6533 -10.8483 6.7084

JOB |

Energies

Energy Value Units
SCF Done: -929.266094424 Eh
Zero-point correction 0.257495 Eh
Thermal correction to Energy 0.275726 Eh
Thermal correction to Enthalpy 0.276670 Eh
Thermal correction to Gibbs Free Energy 0.210103 Eh
Sum of electronic and zero-point Energies -929.008599 Eh
Sum of electronic and thermal Energies -928.990369 Eh
Sum of electronic and thermal Enthalpies -928.989425 Eh
Sum of electronic and thermal Free Energies -929.055991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4277 1.9655 -1.9627 5.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5425 -94.3983 -109.2110 -2.7130 -10.4730 4.5978

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