GENERAL INFO

Title: 000027289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 2
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: -987.490094093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0183 -0.0001 0.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2733 -133.1305 -125.6074 -0.0530 52.7339 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -987.490121454 Eh
Zero-point correction 0.293878 Eh
Thermal correction to Energy 0.314682 Eh
Thermal correction to Enthalpy 0.315626 Eh
Thermal correction to Gibbs Free Energy 0.240730 Eh
Sum of electronic and zero-point Energies -987.196243 Eh
Sum of electronic and thermal Energies -987.175439 Eh
Sum of electronic and thermal Enthalpies -987.174495 Eh
Sum of electronic and thermal Free Energies -987.249392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0183 0.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2476 -121.6317 -133.1278 -54.1606 0.0045 0.0007

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