GENERAL INFO

Title: 000010860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 1
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: -795.708410254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 1.1085 -3.6483 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3165 -105.5781 -107.1133 -4.8523 3.0469 -4.3453

JOB |

Energies

Energy Value Units
SCF Done: -795.708408780 Eh
Zero-point correction 0.228618 Eh
Thermal correction to Energy 0.244221 Eh
Thermal correction to Enthalpy 0.245165 Eh
Thermal correction to Gibbs Free Energy 0.182659 Eh
Sum of electronic and zero-point Energies -795.479791 Eh
Sum of electronic and thermal Energies -795.464188 Eh
Sum of electronic and thermal Enthalpies -795.463244 Eh
Sum of electronic and thermal Free Energies -795.525749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 3.6437 1.1690 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5677 -102.0150 -110.1025 6.3218 -0.8619 -1.8682

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