GENERAL INFO

Title: 000089235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -834.308244556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4891 2.4017 -5.5967 8.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5384 -107.0454 -103.5275 11.1935 -4.2586 -7.0133

JOB |

Energies

Energy Value Units
SCF Done: -834.308257241 Eh
Zero-point correction 0.265772 Eh
Thermal correction to Energy 0.283947 Eh
Thermal correction to Enthalpy 0.284891 Eh
Thermal correction to Gibbs Free Energy 0.215085 Eh
Sum of electronic and zero-point Energies -834.042485 Eh
Sum of electronic and thermal Energies -834.024310 Eh
Sum of electronic and thermal Enthalpies -834.023366 Eh
Sum of electronic and thermal Free Energies -834.093172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 -5.7455 -4.5213 8.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9065 -112.3752 -107.0716 4.7737 6.4252 5.0613

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