GENERAL INFO

Title: 000100278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81645
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: -571.065069814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5347 1.0341 0.6188 2.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1047 -68.2215 -79.7486 -10.5781 -2.9196 -0.3571

JOB |

Energies

Energy Value Units
SCF Done: -571.065062704 Eh
Zero-point correction 0.180563 Eh
Thermal correction to Energy 0.191497 Eh
Thermal correction to Enthalpy 0.192441 Eh
Thermal correction to Gibbs Free Energy 0.144103 Eh
Sum of electronic and zero-point Energies -570.884500 Eh
Sum of electronic and thermal Energies -570.873566 Eh
Sum of electronic and thermal Enthalpies -570.872622 Eh
Sum of electronic and thermal Free Energies -570.920960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4986 -1.1607 0.5342 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8911 -69.1628 -79.5963 -10.8704 2.4139 0.7573

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