GENERAL INFO

Title: 000139679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.084428079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2718 1.4609 0.3982 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6590 -61.5829 -58.5256 0.7728 1.2404 -8.6182

JOB |

Energies

Energy Value Units
SCF Done: -532.084419299 Eh
Zero-point correction 0.161592 Eh
Thermal correction to Energy 0.172626 Eh
Thermal correction to Enthalpy 0.173570 Eh
Thermal correction to Gibbs Free Energy 0.124548 Eh
Sum of electronic and zero-point Energies -531.922827 Eh
Sum of electronic and thermal Energies -531.911794 Eh
Sum of electronic and thermal Enthalpies -531.910849 Eh
Sum of electronic and thermal Free Energies -531.959872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1894 0.8137 0.8901 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8727 -51.5831 -68.5639 -1.2805 1.5252 -2.7131

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