GENERAL INFO

Title: 000059677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 6 O 5
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: -1096.24529988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 -2.0880 -1.0048 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2714 -116.6800 -121.7093 21.6513 12.1240 -17.9113

JOB |

Energies

Energy Value Units
SCF Done: -1096.24529209 Eh
Zero-point correction 0.324800 Eh
Thermal correction to Energy 0.349193 Eh
Thermal correction to Enthalpy 0.350137 Eh
Thermal correction to Gibbs Free Energy 0.266337 Eh
Sum of electronic and zero-point Energies -1095.920492 Eh
Sum of electronic and thermal Energies -1095.896099 Eh
Sum of electronic and thermal Enthalpies -1095.895155 Eh
Sum of electronic and thermal Free Energies -1095.978955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4683 -1.9183 -1.3375 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0660 -111.3997 -127.8527 18.0055 16.1624 -17.5650

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