GENERAL INFO

Title: 000105740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -665.892766569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 0.2066 0.7242 0.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2752 -58.0945 -86.4477 4.3464 2.0538 0.7380

JOB |

Energies

Energy Value Units
SCF Done: -665.892768433 Eh
Zero-point correction 0.236973 Eh
Thermal correction to Energy 0.250897 Eh
Thermal correction to Enthalpy 0.251841 Eh
Thermal correction to Gibbs Free Energy 0.196107 Eh
Sum of electronic and zero-point Energies -665.655795 Eh
Sum of electronic and thermal Energies -665.641872 Eh
Sum of electronic and thermal Enthalpies -665.640928 Eh
Sum of electronic and thermal Free Energies -665.696661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 -0.0032 -0.0160 0.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3532 -58.8711 -86.6753 -3.2197 0.0667 -0.3554

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