GENERAL INFO

Title: 000143413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1 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: -706.231431793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8680 -3.5892 0.2247 5.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4991 -54.3597 -55.6871 4.5327 -0.2171 -0.1365

JOB |

Energies

Energy Value Units
SCF Done: -706.231443952 Eh
Zero-point correction 0.124906 Eh
Thermal correction to Energy 0.133148 Eh
Thermal correction to Enthalpy 0.134092 Eh
Thermal correction to Gibbs Free Energy 0.091634 Eh
Sum of electronic and zero-point Energies -706.106538 Eh
Sum of electronic and thermal Energies -706.098296 Eh
Sum of electronic and thermal Enthalpies -706.097352 Eh
Sum of electronic and thermal Free Energies -706.139810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8503 3.5804 -0.5018 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9830 -53.1920 -55.6841 -4.1132 0.6860 -0.2291

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