GENERAL INFO

Title: 000032007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19863
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: -741.666238310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2563 1.0104 -2.4311 3.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1082 -97.2615 -89.4909 -1.2028 -8.5886 -5.8485

JOB |

Energies

Energy Value Units
SCF Done: -741.666214718 Eh
Zero-point correction 0.235508 Eh
Thermal correction to Energy 0.250476 Eh
Thermal correction to Enthalpy 0.251421 Eh
Thermal correction to Gibbs Free Energy 0.192730 Eh
Sum of electronic and zero-point Energies -741.430707 Eh
Sum of electronic and thermal Energies -741.415738 Eh
Sum of electronic and thermal Enthalpies -741.414794 Eh
Sum of electronic and thermal Free Energies -741.473485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3130 2.5640 -0.3143 3.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7878 -85.9911 -100.3042 6.5024 -5.2583 -0.5605

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