GENERAL INFO

Title: 000242416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N6O2
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: -864.935574558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 -2.7464 -0.0680 2.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1035 -96.0898 -109.1165 -23.4341 -0.9217 0.6164

JOB |

Energies

Energy Value Units
SCF Done: -864.935567056 Eh
Zero-point correction 0.205947 Eh
Thermal correction to Energy 0.221247 Eh
Thermal correction to Enthalpy 0.222191 Eh
Thermal correction to Gibbs Free Energy 0.163251 Eh
Sum of electronic and zero-point Energies -864.729620 Eh
Sum of electronic and thermal Energies -864.714320 Eh
Sum of electronic and thermal Enthalpies -864.713376 Eh
Sum of electronic and thermal Free Energies -864.772317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8311 2.7406 0.0098 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4260 -95.8013 -109.1432 23.4709 -0.0441 -0.0282

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