GENERAL INFO

Title: 000069299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42391
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: -741.685877886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 1.8161 2.9408 3.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3677 -92.9722 -95.8997 -6.3918 -2.4635 2.5133

JOB |

Energies

Energy Value Units
SCF Done: -741.685881755 Eh
Zero-point correction 0.237205 Eh
Thermal correction to Energy 0.252043 Eh
Thermal correction to Enthalpy 0.252987 Eh
Thermal correction to Gibbs Free Energy 0.192693 Eh
Sum of electronic and zero-point Energies -741.448676 Eh
Sum of electronic and thermal Energies -741.433839 Eh
Sum of electronic and thermal Enthalpies -741.432895 Eh
Sum of electronic and thermal Free Energies -741.493189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 1.9551 2.8473 3.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2288 -92.8644 -96.2563 -6.5373 -2.1972 2.2884

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