GENERAL INFO

Title: 000219819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2
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: -756.772643868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9890 1.6458 0.0095 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3283 -86.8869 -98.3095 -45.6438 -0.2133 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -756.772652116 Eh
Zero-point correction 0.215132 Eh
Thermal correction to Energy 0.230361 Eh
Thermal correction to Enthalpy 0.231305 Eh
Thermal correction to Gibbs Free Energy 0.171042 Eh
Sum of electronic and zero-point Energies -756.557520 Eh
Sum of electronic and thermal Energies -756.542292 Eh
Sum of electronic and thermal Enthalpies -756.541347 Eh
Sum of electronic and thermal Free Energies -756.601610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0145 -1.6303 0.0022 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9712 -88.3241 -98.3096 -45.2540 0.0136 -0.0004

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