GENERAL INFO

Title: 000271620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O4
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: -1137.60071418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1212 1.1498 1.5701 9.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1833 -143.2729 -137.0466 1.6644 4.0848 8.6237

JOB |

Energies

Energy Value Units
SCF Done: -1137.60062943 Eh
Zero-point correction 0.301261 Eh
Thermal correction to Energy 0.322137 Eh
Thermal correction to Enthalpy 0.323081 Eh
Thermal correction to Gibbs Free Energy 0.248687 Eh
Sum of electronic and zero-point Energies -1137.299369 Eh
Sum of electronic and thermal Energies -1137.278493 Eh
Sum of electronic and thermal Enthalpies -1137.277549 Eh
Sum of electronic and thermal Free Energies -1137.351942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9201 1.2983 -2.3919 9.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3737 -144.9872 -135.2899 0.9038 0.7794 -7.7843

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