GENERAL INFO

Title: 000094364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -873.782102754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8572 -2.7075 -3.1956 4.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5134 -66.3857 -66.2549 -2.0945 4.6418 3.2627

JOB |

Energies

Energy Value Units
SCF Done: -873.782103113 Eh
Zero-point correction 0.140769 Eh
Thermal correction to Energy 0.152716 Eh
Thermal correction to Enthalpy 0.153660 Eh
Thermal correction to Gibbs Free Energy 0.101402 Eh
Sum of electronic and zero-point Energies -873.641334 Eh
Sum of electronic and thermal Energies -873.629387 Eh
Sum of electronic and thermal Enthalpies -873.628443 Eh
Sum of electronic and thermal Free Energies -873.680701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0502 -2.2315 -3.4920 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2615 -65.7550 -66.6196 -1.6693 5.0258 3.5929

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