GENERAL INFO

Title: 000083435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 5 O 4
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: -1153.84954713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3655 2.5910 2.3472 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1172 -126.7821 -142.9543 12.3768 -7.8746 2.4598

JOB |

Energies

Energy Value Units
SCF Done: -1153.84956058 Eh
Zero-point correction 0.293363 Eh
Thermal correction to Energy 0.315124 Eh
Thermal correction to Enthalpy 0.316068 Eh
Thermal correction to Gibbs Free Energy 0.239417 Eh
Sum of electronic and zero-point Energies -1153.556197 Eh
Sum of electronic and thermal Energies -1153.534437 Eh
Sum of electronic and thermal Enthalpies -1153.533492 Eh
Sum of electronic and thermal Free Energies -1153.610144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2884 2.5988 2.4148 4.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6116 -125.9782 -142.4285 11.0370 -7.3644 2.6702

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