GENERAL INFO

Title: 000075870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -741.732450659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6578 -6.0797 0.3100 6.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7280 -89.3185 -107.8419 2.4708 0.5267 1.5604

JOB |

Energies

Energy Value Units
SCF Done: -741.732452888 Eh
Zero-point correction 0.237487 Eh
Thermal correction to Energy 0.252774 Eh
Thermal correction to Enthalpy 0.253718 Eh
Thermal correction to Gibbs Free Energy 0.194453 Eh
Sum of electronic and zero-point Energies -741.494966 Eh
Sum of electronic and thermal Energies -741.479679 Eh
Sum of electronic and thermal Enthalpies -741.478735 Eh
Sum of electronic and thermal Free Energies -741.538000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6804 6.0588 -0.4785 6.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7731 -89.6553 -107.9373 -2.7629 -0.2551 1.1581

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