GENERAL INFO

Title: 000118028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108646
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: -571.011231395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3930 4.2043 1.2249 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4218 -74.9859 -76.8768 -6.2466 -2.4570 -8.7714

JOB |

Energies

Energy Value Units
SCF Done: -571.011234930 Eh
Zero-point correction 0.178537 Eh
Thermal correction to Energy 0.189816 Eh
Thermal correction to Enthalpy 0.190760 Eh
Thermal correction to Gibbs Free Energy 0.140073 Eh
Sum of electronic and zero-point Energies -570.832698 Eh
Sum of electronic and thermal Energies -570.821419 Eh
Sum of electronic and thermal Enthalpies -570.820474 Eh
Sum of electronic and thermal Free Energies -570.871162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4980 4.1446 -1.1297 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4660 -75.3519 -76.5235 6.3223 -2.4827 8.7092

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