GENERAL INFO

Title: 000208793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121825
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: -739.771054667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0461 -0.0838 -4.1825 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2096 -88.7577 -101.5075 0.4616 0.5690 0.7004

JOB |

Energies

Energy Value Units
SCF Done: -739.771053129 Eh
Zero-point correction 0.219264 Eh
Thermal correction to Energy 0.233343 Eh
Thermal correction to Enthalpy 0.234287 Eh
Thermal correction to Gibbs Free Energy 0.177337 Eh
Sum of electronic and zero-point Energies -739.551790 Eh
Sum of electronic and thermal Energies -739.537710 Eh
Sum of electronic and thermal Enthalpies -739.536766 Eh
Sum of electronic and thermal Free Energies -739.593717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0578 -4.1747 0.0125 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2308 -99.4996 -88.7943 1.8553 0.0254 0.0708

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