GENERAL INFO

Title: 000025827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -532.956030561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 2.0298 -0.3934 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7410 -67.7780 -72.5890 1.8230 -0.6860 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -532.956018074 Eh
Zero-point correction 0.174466 Eh
Thermal correction to Energy 0.184977 Eh
Thermal correction to Enthalpy 0.185921 Eh
Thermal correction to Gibbs Free Energy 0.136202 Eh
Sum of electronic and zero-point Energies -532.781552 Eh
Sum of electronic and thermal Energies -532.771041 Eh
Sum of electronic and thermal Enthalpies -532.770097 Eh
Sum of electronic and thermal Free Energies -532.819816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -2.0332 0.3556 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7762 -67.8488 -72.5733 -1.4932 0.7157 -0.0211

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