GENERAL INFO

Title: 000261058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O3S
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: -819.470485316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7538 -3.9743 0.1627 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8070 -69.4859 -66.9774 2.7478 0.7161 2.4595

JOB |

Energies

Energy Value Units
SCF Done: -819.470510845 Eh
Zero-point correction 0.144743 Eh
Thermal correction to Energy 0.156927 Eh
Thermal correction to Enthalpy 0.157871 Eh
Thermal correction to Gibbs Free Energy 0.105276 Eh
Sum of electronic and zero-point Energies -819.325768 Eh
Sum of electronic and thermal Energies -819.313584 Eh
Sum of electronic and thermal Enthalpies -819.312640 Eh
Sum of electronic and thermal Free Energies -819.365235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 3.8997 -0.6551 4.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5712 -69.1378 -66.1656 2.6436 -1.2433 -1.6357

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