GENERAL INFO

Title: 000001802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -680.435114946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7684 0.1777 -0.0004 1.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2120 -91.3293 -83.4871 -17.7926 0.0504 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -680.435113185 Eh
Zero-point correction 0.191512 Eh
Thermal correction to Energy 0.203593 Eh
Thermal correction to Enthalpy 0.204537 Eh
Thermal correction to Gibbs Free Energy 0.152989 Eh
Sum of electronic and zero-point Energies -680.243602 Eh
Sum of electronic and thermal Energies -680.231521 Eh
Sum of electronic and thermal Enthalpies -680.230576 Eh
Sum of electronic and thermal Free Energies -680.282124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7694 -0.1670 0.0001 1.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7364 -91.5537 -83.4871 17.6040 0.0412 -0.0243

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