GENERAL INFO

Title: 000208132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -986.583680326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3188 7.0573 -0.5797 8.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8261 -126.4879 -126.5864 -1.1967 -0.0334 0.2383

JOB |

Energies

Energy Value Units
SCF Done: -986.583709718 Eh
Zero-point correction 0.288946 Eh
Thermal correction to Energy 0.309085 Eh
Thermal correction to Enthalpy 0.310029 Eh
Thermal correction to Gibbs Free Energy 0.238706 Eh
Sum of electronic and zero-point Energies -986.294764 Eh
Sum of electronic and thermal Energies -986.274625 Eh
Sum of electronic and thermal Enthalpies -986.273681 Eh
Sum of electronic and thermal Free Energies -986.345003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3650 7.0458 0.0004 8.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9776 -126.9163 -126.5494 -1.6068 -0.0751 0.2124

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