GENERAL INFO

Title: 000193270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116123
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: -739.783689341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4331 3.3886 0.1261 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7829 -79.6287 -90.2312 7.8058 9.0995 -1.2746

JOB |

Energies

Energy Value Units
SCF Done: -739.783644130 Eh
Zero-point correction 0.220264 Eh
Thermal correction to Energy 0.235817 Eh
Thermal correction to Enthalpy 0.236761 Eh
Thermal correction to Gibbs Free Energy 0.176040 Eh
Sum of electronic and zero-point Energies -739.563380 Eh
Sum of electronic and thermal Energies -739.547827 Eh
Sum of electronic and thermal Enthalpies -739.546883 Eh
Sum of electronic and thermal Free Energies -739.607604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6266 -1.7086 1.1610 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2046 -79.6251 -90.5210 -3.5224 -8.8046 -6.7585

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