GENERAL INFO

Title: 000081831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 6 S 1
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: -1140.63056230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9909 0.2937 -3.3772 5.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4493 -113.2222 -91.9712 6.1549 0.2241 4.2695

JOB |

Energies

Energy Value Units
SCF Done: -1140.63055620 Eh
Zero-point correction 0.225826 Eh
Thermal correction to Energy 0.243716 Eh
Thermal correction to Enthalpy 0.244660 Eh
Thermal correction to Gibbs Free Energy 0.178249 Eh
Sum of electronic and zero-point Energies -1140.404730 Eh
Sum of electronic and thermal Energies -1140.386840 Eh
Sum of electronic and thermal Enthalpies -1140.385896 Eh
Sum of electronic and thermal Free Energies -1140.452308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8628 1.2687 -3.2999 5.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5092 -113.8699 -91.6716 4.4374 2.6243 -1.9232

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