GENERAL INFO

Title: 000118934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89356
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: -571.042222271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2797 -0.1580 -2.4908 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5471 -80.3845 -77.1009 -11.7741 3.8871 8.3479

JOB |

Energies

Energy Value Units
SCF Done: -571.042184006 Eh
Zero-point correction 0.178069 Eh
Thermal correction to Energy 0.189735 Eh
Thermal correction to Enthalpy 0.190679 Eh
Thermal correction to Gibbs Free Energy 0.139250 Eh
Sum of electronic and zero-point Energies -570.864115 Eh
Sum of electronic and thermal Energies -570.852449 Eh
Sum of electronic and thermal Enthalpies -570.851505 Eh
Sum of electronic and thermal Free Energies -570.902934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9178 1.5090 2.3393 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8301 -87.8141 -79.0130 2.8850 0.7310 10.0827

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