GENERAL INFO

Title: 000168193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103113
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: -569.780223992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7131 1.0855 -0.0620 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0812 -74.2082 -79.6010 5.5216 -0.1814 -0.3024

JOB |

Energies

Energy Value Units
SCF Done: -569.780228670 Eh
Zero-point correction 0.156512 Eh
Thermal correction to Energy 0.166948 Eh
Thermal correction to Enthalpy 0.167892 Eh
Thermal correction to Gibbs Free Energy 0.118727 Eh
Sum of electronic and zero-point Energies -569.623717 Eh
Sum of electronic and thermal Energies -569.613281 Eh
Sum of electronic and thermal Enthalpies -569.612337 Eh
Sum of electronic and thermal Free Energies -569.661502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7220 1.0730 -0.0075 2.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0129 -74.0859 -79.6191 -5.5957 0.0493 0.0517

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