GENERAL INFO

Title: 000063708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 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: -966.847023998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9061 2.4144 -0.1899 5.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8848 -121.9704 -116.6640 9.5501 -0.1481 -0.8410

JOB |

Energies

Energy Value Units
SCF Done: -966.847010532 Eh
Zero-point correction 0.232769 Eh
Thermal correction to Energy 0.249755 Eh
Thermal correction to Enthalpy 0.250699 Eh
Thermal correction to Gibbs Free Energy 0.186459 Eh
Sum of electronic and zero-point Energies -966.614241 Eh
Sum of electronic and thermal Energies -966.597256 Eh
Sum of electronic and thermal Enthalpies -966.596312 Eh
Sum of electronic and thermal Free Energies -966.660551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9041 2.4041 -0.3305 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0226 -121.4785 -117.2680 -9.2482 2.0058 1.9439

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