GENERAL INFO

Title: 000097369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 3
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: -949.688492258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7218 -3.3125 2.4619 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1816 -115.9671 -109.7588 12.9058 14.7564 8.1781

JOB |

Energies

Energy Value Units
SCF Done: -949.688502728 Eh
Zero-point correction 0.303924 Eh
Thermal correction to Energy 0.324529 Eh
Thermal correction to Enthalpy 0.325473 Eh
Thermal correction to Gibbs Free Energy 0.250743 Eh
Sum of electronic and zero-point Energies -949.384579 Eh
Sum of electronic and thermal Energies -949.363974 Eh
Sum of electronic and thermal Enthalpies -949.363030 Eh
Sum of electronic and thermal Free Energies -949.437760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7001 -3.2095 2.6170 4.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9035 -115.3366 -110.7634 12.8622 14.5333 8.2303

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