GENERAL INFO

Title: 000004210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1061.71581845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1672 -0.3919 1.3884 1.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8070 -106.7426 -118.7896 14.0269 -10.0563 5.1401

JOB |

Energies

Energy Value Units
SCF Done: -1061.71575884 Eh
Zero-point correction 0.294667 Eh
Thermal correction to Energy 0.315719 Eh
Thermal correction to Enthalpy 0.316663 Eh
Thermal correction to Gibbs Free Energy 0.244576 Eh
Sum of electronic and zero-point Energies -1061.421092 Eh
Sum of electronic and thermal Energies -1061.400040 Eh
Sum of electronic and thermal Enthalpies -1061.399096 Eh
Sum of electronic and thermal Free Energies -1061.471183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2659 -0.0978 1.3534 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1320 -119.0191 -119.3786 15.1898 7.0378 -9.1462

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