GENERAL INFO

Title: 000017430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11724
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: -741.643311053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9482 1.6194 0.0008 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1881 -87.4549 -106.3011 -10.6327 -1.0932 0.7200

JOB |

Energies

Energy Value Units
SCF Done: -741.643315202 Eh
Zero-point correction 0.234588 Eh
Thermal correction to Energy 0.249866 Eh
Thermal correction to Enthalpy 0.250810 Eh
Thermal correction to Gibbs Free Energy 0.191152 Eh
Sum of electronic and zero-point Energies -741.408727 Eh
Sum of electronic and thermal Energies -741.393449 Eh
Sum of electronic and thermal Enthalpies -741.392505 Eh
Sum of electronic and thermal Free Energies -741.452163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9643 -1.5896 0.0103 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0932 -87.3107 -106.3368 11.1036 -0.0450 0.0137

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