GENERAL INFO

Title: 000064018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -571.077494568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5149 -1.6800 -0.0001 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9848 -84.4371 -78.0580 2.3040 0.0010 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -571.077493910 Eh
Zero-point correction 0.180596 Eh
Thermal correction to Energy 0.191577 Eh
Thermal correction to Enthalpy 0.192522 Eh
Thermal correction to Gibbs Free Energy 0.143986 Eh
Sum of electronic and zero-point Energies -570.896898 Eh
Sum of electronic and thermal Energies -570.885917 Eh
Sum of electronic and thermal Enthalpies -570.884972 Eh
Sum of electronic and thermal Free Energies -570.933508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -1.6760 0.0004 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3636 -84.4258 -78.0580 -2.0190 0.0005 -0.0040

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