GENERAL INFO

Title: 000160232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102213
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: -1061.69349505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0587 4.2157 1.8466 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4473 -131.8886 -127.9789 7.2740 -4.3872 1.3288

JOB |

Energies

Energy Value Units
SCF Done: -1061.69350056 Eh
Zero-point correction 0.293910 Eh
Thermal correction to Energy 0.314030 Eh
Thermal correction to Enthalpy 0.314974 Eh
Thermal correction to Gibbs Free Energy 0.243417 Eh
Sum of electronic and zero-point Energies -1061.399591 Eh
Sum of electronic and thermal Energies -1061.379471 Eh
Sum of electronic and thermal Enthalpies -1061.378527 Eh
Sum of electronic and thermal Free Energies -1061.450083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0714 4.1616 -1.9132 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1339 -132.1596 -127.9725 -8.2395 -4.3465 -1.0478

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