GENERAL INFO

Title: 000082578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -836.106291617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0235 0.2242 -0.0398 1.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1818 -102.8534 -96.6109 5.2309 -12.9336 6.4147

JOB |

Energies

Energy Value Units
SCF Done: -836.106262088 Eh
Zero-point correction 0.248468 Eh
Thermal correction to Energy 0.265683 Eh
Thermal correction to Enthalpy 0.266628 Eh
Thermal correction to Gibbs Free Energy 0.202788 Eh
Sum of electronic and zero-point Energies -835.857794 Eh
Sum of electronic and thermal Energies -835.840579 Eh
Sum of electronic and thermal Enthalpies -835.839635 Eh
Sum of electronic and thermal Free Energies -835.903474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 0.2449 -0.2170 1.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6670 -105.2194 -87.6463 9.5228 -15.0556 1.7257

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