GENERAL INFO

Title: 000052595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6 O 1
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: -1021.67870579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7392 -3.8751 2.0070 6.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3463 -127.0400 -127.6977 -12.1054 20.3140 1.8854

JOB |

Energies

Energy Value Units
SCF Done: -1021.67868255 Eh
Zero-point correction 0.301688 Eh
Thermal correction to Energy 0.322537 Eh
Thermal correction to Enthalpy 0.323481 Eh
Thermal correction to Gibbs Free Energy 0.250336 Eh
Sum of electronic and zero-point Energies -1021.376995 Eh
Sum of electronic and thermal Energies -1021.356146 Eh
Sum of electronic and thermal Enthalpies -1021.355202 Eh
Sum of electronic and thermal Free Energies -1021.428347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9237 3.5473 2.1626 6.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9931 -128.4979 -129.2719 -8.6567 -20.1109 -3.1408

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