GENERAL INFO

Title: 000069856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -493.743014614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3921 3.9152 0.0001 9.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7309 -64.5827 -64.8446 8.0965 -0.0054 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -493.743034605 Eh
Zero-point correction 0.144125 Eh
Thermal correction to Energy 0.154898 Eh
Thermal correction to Enthalpy 0.155842 Eh
Thermal correction to Gibbs Free Energy 0.107187 Eh
Sum of electronic and zero-point Energies -493.598910 Eh
Sum of electronic and thermal Energies -493.588137 Eh
Sum of electronic and thermal Enthalpies -493.587193 Eh
Sum of electronic and thermal Free Energies -493.635848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1442 4.4072 0.0001 9.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6877 -65.9779 -64.8449 9.1390 -0.0043 -0.0006

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