GENERAL INFO

Title: 000000911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -913.022881870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7111 -2.6749 5.2658 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8766 -81.2700 -71.1292 -4.9581 0.5595 -1.1443

JOB |

Energies

Energy Value Units
SCF Done: -913.022847967 Eh
Zero-point correction 0.170879 Eh
Thermal correction to Energy 0.184257 Eh
Thermal correction to Enthalpy 0.185201 Eh
Thermal correction to Gibbs Free Energy 0.128049 Eh
Sum of electronic and zero-point Energies -912.851969 Eh
Sum of electronic and thermal Energies -912.838591 Eh
Sum of electronic and thermal Enthalpies -912.837647 Eh
Sum of electronic and thermal Free Energies -912.894799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2356 2.9453 5.1632 5.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9357 -82.1182 -71.2575 -4.9364 -2.4945 1.5224

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