GENERAL INFO

Title: 000096213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 6 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: -946.777108367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9943 0.2080 0.5971 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5442 -127.8284 -112.6316 -0.0561 5.8536 3.6748

JOB |

Energies

Energy Value Units
SCF Done: -946.777105302 Eh
Zero-point correction 0.311722 Eh
Thermal correction to Energy 0.332317 Eh
Thermal correction to Enthalpy 0.333262 Eh
Thermal correction to Gibbs Free Energy 0.259441 Eh
Sum of electronic and zero-point Energies -946.465383 Eh
Sum of electronic and thermal Energies -946.444788 Eh
Sum of electronic and thermal Enthalpies -946.443844 Eh
Sum of electronic and thermal Free Energies -946.517664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0008 -0.5995 0.0289 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5010 -111.6430 -128.6873 -5.8229 -0.6549 0.4894

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