GENERAL INFO

Title: 000268753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.720790386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0468 -6.3346 -1.5839 7.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5354 -90.3011 -90.9001 -11.3283 4.8135 2.0908

JOB |

Energies

Energy Value Units
SCF Done: -739.720753786 Eh
Zero-point correction 0.220563 Eh
Thermal correction to Energy 0.235047 Eh
Thermal correction to Enthalpy 0.235991 Eh
Thermal correction to Gibbs Free Energy 0.178582 Eh
Sum of electronic and zero-point Energies -739.500191 Eh
Sum of electronic and thermal Energies -739.485707 Eh
Sum of electronic and thermal Enthalpies -739.484763 Eh
Sum of electronic and thermal Free Energies -739.542172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6026 6.3578 2.1734 7.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6966 -92.9836 -90.3817 11.4246 -4.2150 1.3173

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