GENERAL INFO

Title: 000094930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 3
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: -833.164815861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2705 3.4305 0.0783 3.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9529 -98.1526 -98.4865 -10.8533 1.3514 0.9584

JOB |

Energies

Energy Value Units
SCF Done: -833.164808716 Eh
Zero-point correction 0.244151 Eh
Thermal correction to Energy 0.261176 Eh
Thermal correction to Enthalpy 0.262120 Eh
Thermal correction to Gibbs Free Energy 0.199899 Eh
Sum of electronic and zero-point Energies -832.920658 Eh
Sum of electronic and thermal Energies -832.903632 Eh
Sum of electronic and thermal Enthalpies -832.902688 Eh
Sum of electronic and thermal Free Energies -832.964910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -3.3801 -0.0888 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1216 -99.2798 -98.4850 11.3815 -1.3060 1.0437

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