GENERAL INFO

Title: 000101422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 2
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: -755.525898548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 1.3877 -0.2022 3.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3568 -96.4597 -90.5107 -2.8439 -1.8468 -0.1757

JOB |

Energies

Energy Value Units
SCF Done: -755.525876441 Eh
Zero-point correction 0.192572 Eh
Thermal correction to Energy 0.207725 Eh
Thermal correction to Enthalpy 0.208669 Eh
Thermal correction to Gibbs Free Energy 0.149209 Eh
Sum of electronic and zero-point Energies -755.333305 Eh
Sum of electronic and thermal Energies -755.318151 Eh
Sum of electronic and thermal Enthalpies -755.317207 Eh
Sum of electronic and thermal Free Energies -755.376667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2320 -1.0126 -0.5098 3.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1630 -96.8452 -90.6755 -2.4320 1.2593 -0.6156

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