GENERAL INFO

Title: 000024066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -739.762125569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8216 5.8065 -2.2825 6.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2616 -83.1937 -91.2220 -18.1071 -8.5061 -7.1059

JOB |

Energies

Energy Value Units
SCF Done: -739.762139117 Eh
Zero-point correction 0.222925 Eh
Thermal correction to Energy 0.236823 Eh
Thermal correction to Enthalpy 0.237767 Eh
Thermal correction to Gibbs Free Energy 0.182269 Eh
Sum of electronic and zero-point Energies -739.539214 Eh
Sum of electronic and thermal Energies -739.525316 Eh
Sum of electronic and thermal Enthalpies -739.524372 Eh
Sum of electronic and thermal Free Energies -739.579870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1419 5.8526 -2.8376 6.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8301 -88.7195 -90.0729 -18.3903 -6.5593 -6.7212

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