GENERAL INFO

Title: 000273884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O4
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: -1062.68988962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1068 -1.4296 -0.5365 10.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9706 -143.4968 -127.1845 2.0334 -0.4018 0.9807

JOB |

Energies

Energy Value Units
SCF Done: -1062.68978096 Eh
Zero-point correction 0.313907 Eh
Thermal correction to Energy 0.334565 Eh
Thermal correction to Enthalpy 0.335509 Eh
Thermal correction to Gibbs Free Energy 0.260612 Eh
Sum of electronic and zero-point Energies -1062.375874 Eh
Sum of electronic and thermal Energies -1062.355216 Eh
Sum of electronic and thermal Enthalpies -1062.354272 Eh
Sum of electronic and thermal Free Energies -1062.429169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0966 -1.5364 -0.4180 10.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4188 -142.5871 -128.0147 1.6394 1.4977 -3.6096

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