GENERAL INFO

Title: 000114818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 3
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: -1062.61744338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6482 -4.4399 -1.8271 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5423 -135.9830 -137.4581 -17.1367 0.7094 -1.5440

JOB |

Energies

Energy Value Units
SCF Done: -1062.61737978 Eh
Zero-point correction 0.295221 Eh
Thermal correction to Energy 0.317509 Eh
Thermal correction to Enthalpy 0.318453 Eh
Thermal correction to Gibbs Free Energy 0.241625 Eh
Sum of electronic and zero-point Energies -1062.322158 Eh
Sum of electronic and thermal Energies -1062.299871 Eh
Sum of electronic and thermal Enthalpies -1062.298926 Eh
Sum of electronic and thermal Free Energies -1062.375755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 3.7571 2.9597 4.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1961 -135.1328 -138.0860 17.0853 4.1825 -0.8614

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