GENERAL INFO

Title: 000127949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 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: -782.553005529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0638 -1.5862 1.9056 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2048 -62.5962 -65.0554 4.5911 9.0223 1.9385

JOB |

Energies

Energy Value Units
SCF Done: -782.552975345 Eh
Zero-point correction 0.149220 Eh
Thermal correction to Energy 0.160344 Eh
Thermal correction to Enthalpy 0.161288 Eh
Thermal correction to Gibbs Free Energy 0.111050 Eh
Sum of electronic and zero-point Energies -782.403755 Eh
Sum of electronic and thermal Energies -782.392632 Eh
Sum of electronic and thermal Enthalpies -782.391688 Eh
Sum of electronic and thermal Free Energies -782.441925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1259 -2.1745 -1.0763 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6153 -65.1531 -64.1491 0.4695 9.7182 -1.7830

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