GENERAL INFO

Title: 000066859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39077
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: -741.731273298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1154 -3.9755 1.2413 4.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7494 -88.9045 -107.3792 11.6787 2.5752 1.5970

JOB |

Energies

Energy Value Units
SCF Done: -741.731273846 Eh
Zero-point correction 0.237498 Eh
Thermal correction to Energy 0.252772 Eh
Thermal correction to Enthalpy 0.253716 Eh
Thermal correction to Gibbs Free Energy 0.194532 Eh
Sum of electronic and zero-point Energies -741.493776 Eh
Sum of electronic and thermal Energies -741.478502 Eh
Sum of electronic and thermal Enthalpies -741.477558 Eh
Sum of electronic and thermal Free Energies -741.536742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0802 3.9720 1.2829 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4850 -89.1359 -107.5004 11.3355 -2.1599 -1.4008

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