GENERAL INFO

Title: 000135610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -836.709599772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 -4.4376 0.5980 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6692 -70.1856 -65.5147 -1.9063 2.9220 -0.4257

JOB |

Energies

Energy Value Units
SCF Done: -836.709607905 Eh
Zero-point correction 0.156739 Eh
Thermal correction to Energy 0.169292 Eh
Thermal correction to Enthalpy 0.170236 Eh
Thermal correction to Gibbs Free Energy 0.116252 Eh
Sum of electronic and zero-point Energies -836.552869 Eh
Sum of electronic and thermal Energies -836.540316 Eh
Sum of electronic and thermal Enthalpies -836.539372 Eh
Sum of electronic and thermal Free Energies -836.593356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 -4.3698 -0.9962 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6542 -69.3575 -65.6581 1.8530 2.8337 -0.1226

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