GENERAL INFO

Title: 000124229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 3 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: -625.434432950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6161 -9.7342 -0.2393 10.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8705 -63.8921 -80.8720 -23.6814 0.8629 0.1595

JOB |

Energies

Energy Value Units
SCF Done: -625.434457154 Eh
Zero-point correction 0.185603 Eh
Thermal correction to Energy 0.197657 Eh
Thermal correction to Enthalpy 0.198601 Eh
Thermal correction to Gibbs Free Energy 0.146621 Eh
Sum of electronic and zero-point Energies -625.248855 Eh
Sum of electronic and thermal Energies -625.236801 Eh
Sum of electronic and thermal Enthalpies -625.235856 Eh
Sum of electronic and thermal Free Energies -625.287836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4203 9.3588 0.5080 9.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5172 -65.9887 -80.8643 21.8943 -0.8919 0.0337

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