GENERAL INFO

Title: 000100675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 O 2
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: -926.259804455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5137 1.1738 -0.0015 6.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3511 -121.4488 -107.2270 7.5546 0.0025 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -926.259804784 Eh
Zero-point correction 0.251276 Eh
Thermal correction to Energy 0.268350 Eh
Thermal correction to Enthalpy 0.269294 Eh
Thermal correction to Gibbs Free Energy 0.206393 Eh
Sum of electronic and zero-point Energies -926.008529 Eh
Sum of electronic and thermal Energies -925.991455 Eh
Sum of electronic and thermal Enthalpies -925.990511 Eh
Sum of electronic and thermal Free Energies -926.053412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5142 -1.1709 0.0015 6.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8033 -121.3236 -107.2270 -7.1876 -0.0002 0.0130

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