GENERAL INFO

Title: 000168625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -932.442930784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7525 1.7458 -1.7074 4.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2223 -74.7835 -85.7723 -3.8504 7.0921 0.8087

JOB |

Energies

Energy Value Units
SCF Done: -932.442965253 Eh
Zero-point correction 0.140836 Eh
Thermal correction to Energy 0.153124 Eh
Thermal correction to Enthalpy 0.154068 Eh
Thermal correction to Gibbs Free Energy 0.102202 Eh
Sum of electronic and zero-point Energies -932.302129 Eh
Sum of electronic and thermal Energies -932.289841 Eh
Sum of electronic and thermal Enthalpies -932.288897 Eh
Sum of electronic and thermal Free Energies -932.340763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2475 0.0790 1.4124 4.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0632 -70.5981 -84.9316 5.1050 7.4996 2.4275

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