GENERAL INFO

Title: 000251478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O3
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: -942.514537769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6751 1.7599 -0.1438 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2009 -109.8754 -110.9596 14.5967 -0.9772 -0.3976

JOB |

Energies

Energy Value Units
SCF Done: -942.514528777 Eh
Zero-point correction 0.252996 Eh
Thermal correction to Energy 0.272557 Eh
Thermal correction to Enthalpy 0.273502 Eh
Thermal correction to Gibbs Free Energy 0.204281 Eh
Sum of electronic and zero-point Energies -942.261533 Eh
Sum of electronic and thermal Energies -942.241971 Eh
Sum of electronic and thermal Enthalpies -942.241027 Eh
Sum of electronic and thermal Free Energies -942.310248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6707 1.7750 0.0120 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7992 -109.6533 -111.0084 14.5625 0.0290 -0.0778

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