GENERAL INFO

Title: 000036203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -874.933458301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2292 1.9852 1.3261 2.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8330 -68.2506 -69.1029 -9.5644 6.4937 -1.5866

JOB |

Energies

Energy Value Units
SCF Done: -874.933415455 Eh
Zero-point correction 0.164830 Eh
Thermal correction to Energy 0.177136 Eh
Thermal correction to Enthalpy 0.178080 Eh
Thermal correction to Gibbs Free Energy 0.125587 Eh
Sum of electronic and zero-point Energies -874.768585 Eh
Sum of electronic and thermal Energies -874.756280 Eh
Sum of electronic and thermal Enthalpies -874.755336 Eh
Sum of electronic and thermal Free Energies -874.807829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3251 -2.0838 1.0548 2.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1538 -70.0608 -69.5194 -7.8500 -7.4356 0.0370

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