GENERAL INFO

Title: 000291981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181464
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: -739.741571722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1072 -1.4952 -2.0910 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4809 -92.4534 -88.7203 -6.2639 -6.0473 -2.2601

JOB |

Energies

Energy Value Units
SCF Done: -739.741560708 Eh
Zero-point correction 0.218540 Eh
Thermal correction to Energy 0.234625 Eh
Thermal correction to Enthalpy 0.235569 Eh
Thermal correction to Gibbs Free Energy 0.174148 Eh
Sum of electronic and zero-point Energies -739.523020 Eh
Sum of electronic and thermal Energies -739.506936 Eh
Sum of electronic and thermal Enthalpies -739.505992 Eh
Sum of electronic and thermal Free Energies -739.567413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9131 2.3944 1.4278 4.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5928 -93.9811 -88.5456 5.7553 3.1544 -1.0833

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