GENERAL INFO

Title: 000145256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -933.630896687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8015 0.0001 0.7406 6.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3924 -65.6221 -88.0690 -0.0051 9.0878 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -933.630944199 Eh
Zero-point correction 0.168335 Eh
Thermal correction to Energy 0.178629 Eh
Thermal correction to Enthalpy 0.179573 Eh
Thermal correction to Gibbs Free Energy 0.132392 Eh
Sum of electronic and zero-point Energies -933.462609 Eh
Sum of electronic and thermal Energies -933.452316 Eh
Sum of electronic and thermal Enthalpies -933.451371 Eh
Sum of electronic and thermal Free Energies -933.498552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7334 0.0001 1.2143 6.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1028 -65.6222 -87.3841 0.0001 -7.0409 -0.0003

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