GENERAL INFO

Title: 000161806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -949.140870658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2086 -4.6500 -3.0783 5.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -106.5572 -104.5473 6.4335 8.8715 8.8078

JOB |

Energies

Energy Value Units
SCF Done: -949.140859119 Eh
Zero-point correction 0.245479 Eh
Thermal correction to Energy 0.262613 Eh
Thermal correction to Enthalpy 0.263557 Eh
Thermal correction to Gibbs Free Energy 0.200458 Eh
Sum of electronic and zero-point Energies -948.895380 Eh
Sum of electronic and thermal Energies -948.878246 Eh
Sum of electronic and thermal Enthalpies -948.877302 Eh
Sum of electronic and thermal Free Energies -948.940401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4711 4.5329 3.1383 5.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3288 -106.8343 -104.0001 -6.1020 -8.4401 9.0158

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