GENERAL INFO

Title: 000036463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -569.795351558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2684 1.3198 -1.0659 1.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9492 -77.4423 -78.6859 -3.1415 1.6815 -1.1480

JOB |

Energies

Energy Value Units
SCF Done: -569.795385874 Eh
Zero-point correction 0.158483 Eh
Thermal correction to Energy 0.168168 Eh
Thermal correction to Enthalpy 0.169113 Eh
Thermal correction to Gibbs Free Energy 0.122604 Eh
Sum of electronic and zero-point Energies -569.636903 Eh
Sum of electronic and thermal Energies -569.627218 Eh
Sum of electronic and thermal Enthalpies -569.626273 Eh
Sum of electronic and thermal Free Energies -569.672782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -1.7042 -0.0003 1.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1931 -76.3976 -79.3313 -4.2735 -0.0001 0.0000

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