GENERAL INFO

Title: 000183980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 4 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: -1029.59570855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9798 3.5433 1.1981 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3003 -84.0321 -89.7518 -19.3453 11.2177 1.3866

JOB |

Energies

Energy Value Units
SCF Done: -1029.59570470 Eh
Zero-point correction 0.245040 Eh
Thermal correction to Energy 0.262941 Eh
Thermal correction to Enthalpy 0.263885 Eh
Thermal correction to Gibbs Free Energy 0.195865 Eh
Sum of electronic and zero-point Energies -1029.350665 Eh
Sum of electronic and thermal Energies -1029.332764 Eh
Sum of electronic and thermal Enthalpies -1029.331820 Eh
Sum of electronic and thermal Free Energies -1029.399840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9791 3.5756 1.0987 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6192 -84.0065 -89.8827 -17.8764 12.1209 1.1840

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