GENERAL INFO

Title: 000183095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113550
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: -680.435505355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1069 -7.2871 0.0629 7.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8843 -89.3403 -90.4581 -6.9089 0.4629 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -680.435513148 Eh
Zero-point correction 0.190072 Eh
Thermal correction to Energy 0.203613 Eh
Thermal correction to Enthalpy 0.204557 Eh
Thermal correction to Gibbs Free Energy 0.149559 Eh
Sum of electronic and zero-point Energies -680.245442 Eh
Sum of electronic and thermal Energies -680.231901 Eh
Sum of electronic and thermal Enthalpies -680.230956 Eh
Sum of electronic and thermal Free Energies -680.285954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 7.2343 -0.0203 7.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7351 -90.3418 -90.4618 5.9399 -0.1935 0.0250

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