GENERAL INFO

Title: 000072088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -665.473181991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3964 4.3016 -4.0605 7.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8104 -84.5749 -84.8994 12.8971 -5.0918 1.0537

JOB |

Energies

Energy Value Units
SCF Done: -665.473170643 Eh
Zero-point correction 0.221923 Eh
Thermal correction to Energy 0.235683 Eh
Thermal correction to Enthalpy 0.236627 Eh
Thermal correction to Gibbs Free Energy 0.179596 Eh
Sum of electronic and zero-point Energies -665.251248 Eh
Sum of electronic and thermal Energies -665.237488 Eh
Sum of electronic and thermal Enthalpies -665.236544 Eh
Sum of electronic and thermal Free Energies -665.293574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3832 4.4270 -3.9381 7.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8586 -85.7633 -84.8888 13.3567 -4.4346 1.2873

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