GENERAL INFO

Title: 000091413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59088
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: -799.632884815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4113 0.0004 -1.2861 6.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6044 -53.7324 -70.2978 -0.0008 2.3696 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -799.632886705 Eh
Zero-point correction 0.161518 Eh
Thermal correction to Energy 0.171494 Eh
Thermal correction to Enthalpy 0.172439 Eh
Thermal correction to Gibbs Free Energy 0.126788 Eh
Sum of electronic and zero-point Energies -799.471369 Eh
Sum of electronic and thermal Energies -799.461392 Eh
Sum of electronic and thermal Enthalpies -799.460448 Eh
Sum of electronic and thermal Free Energies -799.506099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3895 0.0000 -1.3900 6.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7036 -53.7325 -70.2838 0.0000 2.0441 0.0000

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