GENERAL INFO

Title: 000221114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.730445082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 2.0358 1.0898 2.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0027 -89.5010 -107.9230 4.4943 -2.6880 -0.9826

JOB |

Energies

Energy Value Units
SCF Done: -741.730444459 Eh
Zero-point correction 0.237263 Eh
Thermal correction to Energy 0.252594 Eh
Thermal correction to Enthalpy 0.253539 Eh
Thermal correction to Gibbs Free Energy 0.194241 Eh
Sum of electronic and zero-point Energies -741.493181 Eh
Sum of electronic and thermal Energies -741.477850 Eh
Sum of electronic and thermal Enthalpies -741.476906 Eh
Sum of electronic and thermal Free Energies -741.536203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 2.0367 1.0887 2.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9715 -89.4088 -107.9984 4.5266 -2.1560 -0.9718

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