GENERAL INFO

Title: 000286018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4
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: -1060.50599572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8148 -4.8236 -4.3036 7.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1665 -124.9792 -130.1767 9.7712 11.7439 0.0747

JOB |

Energies

Energy Value Units
SCF Done: -1060.50603222 Eh
Zero-point correction 0.271205 Eh
Thermal correction to Energy 0.290142 Eh
Thermal correction to Enthalpy 0.291086 Eh
Thermal correction to Gibbs Free Energy 0.221933 Eh
Sum of electronic and zero-point Energies -1060.234827 Eh
Sum of electronic and thermal Energies -1060.215891 Eh
Sum of electronic and thermal Enthalpies -1060.214946 Eh
Sum of electronic and thermal Free Energies -1060.284099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9025 -6.1916 1.6651 7.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9121 -127.0698 -129.0229 -12.4575 5.9690 1.9029

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