GENERAL INFO

Title: 000035316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -949.368566885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3417 -3.6627 -0.0223 4.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5767 -112.3256 -124.6384 16.5469 0.5327 0.3235

JOB |

Energies

Energy Value Units
SCF Done: -949.368585776 Eh
Zero-point correction 0.287161 Eh
Thermal correction to Energy 0.307060 Eh
Thermal correction to Enthalpy 0.308004 Eh
Thermal correction to Gibbs Free Energy 0.235933 Eh
Sum of electronic and zero-point Energies -949.081425 Eh
Sum of electronic and thermal Energies -949.061525 Eh
Sum of electronic and thermal Enthalpies -949.060581 Eh
Sum of electronic and thermal Free Energies -949.132653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1859 -3.7576 -0.0540 4.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0348 -113.4440 -124.6471 -16.1735 -0.0268 0.1574

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