GENERAL INFO

Title: 000000637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 4
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: -814.901520103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 -3.1021 -2.6125 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7527 -102.5291 -97.8855 28.5482 9.1789 2.7991

JOB |

Energies

Energy Value Units
SCF Done: -814.901486345 Eh
Zero-point correction 0.226043 Eh
Thermal correction to Energy 0.240634 Eh
Thermal correction to Enthalpy 0.241578 Eh
Thermal correction to Gibbs Free Energy 0.183822 Eh
Sum of electronic and zero-point Energies -814.675444 Eh
Sum of electronic and thermal Energies -814.660853 Eh
Sum of electronic and thermal Enthalpies -814.659908 Eh
Sum of electronic and thermal Free Energies -814.717664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 2.8457 2.9082 4.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9531 -103.5684 -98.2161 -27.7738 -11.6392 1.3545

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