GENERAL INFO

Title: 000170110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 3 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: -953.277888458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3733 1.0048 0.4843 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4255 -78.3885 -84.9176 8.7292 0.6281 -1.4804

JOB |

Energies

Energy Value Units
SCF Done: -953.277948990 Eh
Zero-point correction 0.220157 Eh
Thermal correction to Energy 0.234327 Eh
Thermal correction to Enthalpy 0.235271 Eh
Thermal correction to Gibbs Free Energy 0.178558 Eh
Sum of electronic and zero-point Energies -953.057792 Eh
Sum of electronic and thermal Energies -953.043622 Eh
Sum of electronic and thermal Enthalpies -953.042678 Eh
Sum of electronic and thermal Free Energies -953.099391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3500 1.0598 0.5693 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5183 -78.8801 -85.0754 9.0815 1.7632 -0.0880

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