GENERAL INFO

Title: 000094312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -911.114144702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6832 -3.6210 -3.4420 8.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0979 -96.6601 -106.5241 3.9765 3.8493 7.5426

JOB |

Energies

Energy Value Units
SCF Done: -911.114143304 Eh
Zero-point correction 0.240719 Eh
Thermal correction to Energy 0.257746 Eh
Thermal correction to Enthalpy 0.258690 Eh
Thermal correction to Gibbs Free Energy 0.194560 Eh
Sum of electronic and zero-point Energies -910.873425 Eh
Sum of electronic and thermal Energies -910.856397 Eh
Sum of electronic and thermal Enthalpies -910.855453 Eh
Sum of electronic and thermal Free Energies -910.919583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1102 2.5967 3.5118 8.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3293 -99.0987 -105.5125 -3.2327 -4.2959 7.5174

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