GENERAL INFO

Title: 000230337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O
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: -852.246442412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7220 -1.6790 -1.6050 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8433 -96.1459 -118.4465 -3.7088 2.7127 -0.6444

JOB |

Energies

Energy Value Units
SCF Done: -852.246419344 Eh
Zero-point correction 0.269473 Eh
Thermal correction to Energy 0.285734 Eh
Thermal correction to Enthalpy 0.286678 Eh
Thermal correction to Gibbs Free Energy 0.224517 Eh
Sum of electronic and zero-point Energies -851.976946 Eh
Sum of electronic and thermal Energies -851.960686 Eh
Sum of electronic and thermal Enthalpies -851.959741 Eh
Sum of electronic and thermal Free Energies -852.021903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7515 -1.8939 1.3068 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3060 -96.2047 -118.4062 3.3290 1.0716 1.9240

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