GENERAL INFO

Title: 000013744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.314300226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4174 4.9552 -0.6830 15.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8110 -115.9935 -96.8319 -14.7592 1.8975 5.7310

JOB |

Energies

Energy Value Units
SCF Done: -962.314341334 Eh
Zero-point correction 0.242973 Eh
Thermal correction to Energy 0.260384 Eh
Thermal correction to Enthalpy 0.261328 Eh
Thermal correction to Gibbs Free Energy 0.197450 Eh
Sum of electronic and zero-point Energies -962.071368 Eh
Sum of electronic and thermal Energies -962.053957 Eh
Sum of electronic and thermal Enthalpies -962.053013 Eh
Sum of electronic and thermal Free Energies -962.116892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2774 4.9135 -2.2142 15.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4761 -105.2631 -109.7404 -15.5306 11.5873 11.2555

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