GENERAL INFO

Title: 000139678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -531.733125571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 4.3768 -0.0009 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5914 -75.9459 -62.6588 5.8605 -0.0077 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -531.733124771 Eh
Zero-point correction 0.148488 Eh
Thermal correction to Energy 0.159036 Eh
Thermal correction to Enthalpy 0.159981 Eh
Thermal correction to Gibbs Free Energy 0.110803 Eh
Sum of electronic and zero-point Energies -531.584636 Eh
Sum of electronic and thermal Energies -531.574088 Eh
Sum of electronic and thermal Enthalpies -531.573144 Eh
Sum of electronic and thermal Free Energies -531.622321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0570 4.3836 0.0137 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5457 -76.3228 -62.6590 5.9080 0.0129 -0.0539

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