GENERAL INFO

Title: 000150319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 4
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: -1098.45087575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1788 0.1133 2.4032 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3054 -119.0262 -143.2695 -1.5864 5.0210 2.7894

JOB |

Energies

Energy Value Units
SCF Done: -1098.45084150 Eh
Zero-point correction 0.269862 Eh
Thermal correction to Energy 0.290990 Eh
Thermal correction to Enthalpy 0.291934 Eh
Thermal correction to Gibbs Free Energy 0.215699 Eh
Sum of electronic and zero-point Energies -1098.180979 Eh
Sum of electronic and thermal Energies -1098.159852 Eh
Sum of electronic and thermal Enthalpies -1098.158908 Eh
Sum of electronic and thermal Free Energies -1098.235143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2581 -0.6643 2.2710 2.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6052 -118.7235 -142.3852 -1.7004 -6.7214 2.4633

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