GENERAL INFO

Title: 000194502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115418
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: -874.774326082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3436 -3.1086 2.7448 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9199 -75.2808 -71.2652 -12.2365 6.3071 -4.6370

JOB |

Energies

Energy Value Units
SCF Done: -874.774315981 Eh
Zero-point correction 0.161323 Eh
Thermal correction to Energy 0.173599 Eh
Thermal correction to Enthalpy 0.174544 Eh
Thermal correction to Gibbs Free Energy 0.121389 Eh
Sum of electronic and zero-point Energies -874.612993 Eh
Sum of electronic and thermal Energies -874.600717 Eh
Sum of electronic and thermal Enthalpies -874.599772 Eh
Sum of electronic and thermal Free Energies -874.652927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3141 -3.0991 -2.7590 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0295 -72.8491 -72.3442 13.4375 4.0463 4.2929

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