GENERAL INFO

Title: 000013643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 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: -494.864095565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2636 -2.9699 1.5719 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3945 -60.9187 -67.1037 -9.6487 3.0802 3.2872

JOB |

Energies

Energy Value Units
SCF Done: -494.864102585 Eh
Zero-point correction 0.166979 Eh
Thermal correction to Energy 0.177455 Eh
Thermal correction to Enthalpy 0.178400 Eh
Thermal correction to Gibbs Free Energy 0.129399 Eh
Sum of electronic and zero-point Energies -494.697123 Eh
Sum of electronic and thermal Energies -494.686647 Eh
Sum of electronic and thermal Enthalpies -494.685703 Eh
Sum of electronic and thermal Free Energies -494.734704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8613 -2.4878 0.9183 4.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2458 -59.2340 -65.8442 -7.4519 0.3732 1.0558

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