GENERAL INFO

Title: 000121591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -1179.88405658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2885 -1.4138 -0.8045 3.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2036 -122.2583 -96.9360 1.8440 19.4890 -3.5475

JOB |

Energies

Energy Value Units
SCF Done: -1179.88396446 Eh
Zero-point correction 0.253801 Eh
Thermal correction to Energy 0.272147 Eh
Thermal correction to Enthalpy 0.273091 Eh
Thermal correction to Gibbs Free Energy 0.206083 Eh
Sum of electronic and zero-point Energies -1179.630164 Eh
Sum of electronic and thermal Energies -1179.611817 Eh
Sum of electronic and thermal Enthalpies -1179.610873 Eh
Sum of electronic and thermal Free Energies -1179.677882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3975 -1.2077 -0.6753 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9790 -121.7004 -96.8493 6.1822 18.9280 0.9637

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