GENERAL INFO

Title: 000274506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O4
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: -1061.48441403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7095 -1.5170 -0.3217 10.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9910 -138.8168 -127.9871 4.8674 -0.8460 2.5531

JOB |

Energies

Energy Value Units
SCF Done: -1061.48442786 Eh
Zero-point correction 0.289190 Eh
Thermal correction to Energy 0.309961 Eh
Thermal correction to Enthalpy 0.310905 Eh
Thermal correction to Gibbs Free Energy 0.238034 Eh
Sum of electronic and zero-point Energies -1061.195238 Eh
Sum of electronic and thermal Energies -1061.174467 Eh
Sum of electronic and thermal Enthalpies -1061.173523 Eh
Sum of electronic and thermal Free Energies -1061.246394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6982 -1.6230 -0.0757 10.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8738 -139.2220 -127.4896 4.6826 0.5550 0.2116

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