GENERAL INFO

Title: 000054123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1022.92323254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 0.0108 -0.3043 0.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5112 -88.0074 -110.6817 -0.2044 0.3771 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1022.92322264 Eh
Zero-point correction 0.296290 Eh
Thermal correction to Energy 0.318010 Eh
Thermal correction to Enthalpy 0.318955 Eh
Thermal correction to Gibbs Free Energy 0.239618 Eh
Sum of electronic and zero-point Energies -1022.626932 Eh
Sum of electronic and thermal Energies -1022.605212 Eh
Sum of electronic and thermal Enthalpies -1022.604268 Eh
Sum of electronic and thermal Free Energies -1022.683604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.0199 -0.3043 0.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9914 -88.5253 -110.7787 -0.1803 -0.2538 -0.1005

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