GENERAL INFO

Title: 000161173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 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: -1005.70455243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5580 -3.3108 0.2030 5.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3421 -113.8350 -116.5059 1.7267 -2.5221 7.8877

JOB |

Energies

Energy Value Units
SCF Done: -1005.70456850 Eh
Zero-point correction 0.283099 Eh
Thermal correction to Energy 0.304278 Eh
Thermal correction to Enthalpy 0.305223 Eh
Thermal correction to Gibbs Free Energy 0.228696 Eh
Sum of electronic and zero-point Energies -1005.421469 Eh
Sum of electronic and thermal Energies -1005.400290 Eh
Sum of electronic and thermal Enthalpies -1005.399346 Eh
Sum of electronic and thermal Free Energies -1005.475873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6228 -4.1215 1.2877 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0229 -112.3223 -120.1294 1.3053 -0.9803 7.9455

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