GENERAL INFO

Title: 000237025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3
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: -779.034495957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3357 -2.7256 -4.0434 4.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6008 -90.4408 -99.9170 -3.9620 -6.5934 2.3867

JOB |

Energies

Energy Value Units
SCF Done: -779.034531616 Eh
Zero-point correction 0.252133 Eh
Thermal correction to Energy 0.267061 Eh
Thermal correction to Enthalpy 0.268005 Eh
Thermal correction to Gibbs Free Energy 0.209457 Eh
Sum of electronic and zero-point Energies -778.782398 Eh
Sum of electronic and thermal Energies -778.767471 Eh
Sum of electronic and thermal Enthalpies -778.766527 Eh
Sum of electronic and thermal Free Energies -778.825075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1915 4.5319 -1.3895 4.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9110 -93.5287 -93.1566 -0.1433 1.9930 -4.3420

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