GENERAL INFO

Title: 000252431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O3
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: -985.380867693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2970 1.7314 0.8952 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1469 -123.1054 -118.0971 3.0945 -3.4157 -7.1678

JOB |

Energies

Energy Value Units
SCF Done: -985.380792264 Eh
Zero-point correction 0.267572 Eh
Thermal correction to Energy 0.286452 Eh
Thermal correction to Enthalpy 0.287396 Eh
Thermal correction to Gibbs Free Energy 0.217260 Eh
Sum of electronic and zero-point Energies -985.113220 Eh
Sum of electronic and thermal Energies -985.094341 Eh
Sum of electronic and thermal Enthalpies -985.093397 Eh
Sum of electronic and thermal Free Energies -985.163532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1377 -2.1598 -0.3983 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0305 -128.1026 -112.8077 0.0537 3.8004 -0.0481

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