GENERAL INFO

Title: 000000828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 O 6
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: -1060.95473138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3275 -0.7144 2.1860 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5030 -98.1740 -108.9153 2.2560 -1.9132 -9.5493

JOB |

Energies

Energy Value Units
SCF Done: -1060.95470869 Eh
Zero-point correction 0.297325 Eh
Thermal correction to Energy 0.320435 Eh
Thermal correction to Enthalpy 0.321379 Eh
Thermal correction to Gibbs Free Energy 0.239325 Eh
Sum of electronic and zero-point Energies -1060.657383 Eh
Sum of electronic and thermal Energies -1060.634274 Eh
Sum of electronic and thermal Enthalpies -1060.633330 Eh
Sum of electronic and thermal Free Energies -1060.715384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8046 -0.5729 -2.8582 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0705 -106.0923 -102.2664 -0.9064 5.4619 -10.8914

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