GENERAL INFO

Title: 000255466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O3
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: -833.025592229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4763 -4.8543 -2.0177 5.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1241 -106.2374 -102.5421 16.0973 -3.1168 7.8028

JOB |

Energies

Energy Value Units
SCF Done: -833.025475320 Eh
Zero-point correction 0.244671 Eh
Thermal correction to Energy 0.260165 Eh
Thermal correction to Enthalpy 0.261109 Eh
Thermal correction to Gibbs Free Energy 0.200917 Eh
Sum of electronic and zero-point Energies -832.780804 Eh
Sum of electronic and thermal Energies -832.765310 Eh
Sum of electronic and thermal Enthalpies -832.764366 Eh
Sum of electronic and thermal Free Energies -832.824558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8862 -4.2880 3.4391 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9180 -112.3869 -100.2357 -15.4041 1.9663 -3.6353

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