GENERAL INFO

Title: 000005852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2 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: -799.806869126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2356 1.1558 0.7539 1.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7254 -61.9269 -63.5052 0.3881 -6.0798 3.6683

JOB |

Energies

Energy Value Units
SCF Done: -799.806907559 Eh
Zero-point correction 0.158479 Eh
Thermal correction to Energy 0.169930 Eh
Thermal correction to Enthalpy 0.170874 Eh
Thermal correction to Gibbs Free Energy 0.122122 Eh
Sum of electronic and zero-point Energies -799.648429 Eh
Sum of electronic and thermal Energies -799.636978 Eh
Sum of electronic and thermal Enthalpies -799.636033 Eh
Sum of electronic and thermal Free Energies -799.684786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0317 1.1981 -0.7236 1.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7566 -61.1397 -64.9035 -0.1613 -6.0121 -2.9808

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