GENERAL INFO

Title: 000128252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 3
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: -963.282282162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7406 0.3347 0.4942 6.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7112 -128.1941 -126.0515 9.8234 -1.6292 0.7556

JOB |

Energies

Energy Value Units
SCF Done: -963.282289950 Eh
Zero-point correction 0.248875 Eh
Thermal correction to Energy 0.267055 Eh
Thermal correction to Enthalpy 0.267999 Eh
Thermal correction to Gibbs Free Energy 0.201916 Eh
Sum of electronic and zero-point Energies -963.033415 Eh
Sum of electronic and thermal Energies -963.015235 Eh
Sum of electronic and thermal Enthalpies -963.014291 Eh
Sum of electronic and thermal Free Energies -963.080374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7404 -0.0049 -0.5977 6.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8414 -129.0641 -125.7908 -8.0579 0.6984 -0.4545

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