GENERAL INFO

Title: 000105362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -894.415729122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7159 0.5367 1.4400 4.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5664 -69.6693 -76.9575 -0.2270 7.9178 -1.5472

JOB |

Energies

Energy Value Units
SCF Done: -894.415727767 Eh
Zero-point correction 0.135455 Eh
Thermal correction to Energy 0.147290 Eh
Thermal correction to Enthalpy 0.148234 Eh
Thermal correction to Gibbs Free Energy 0.096563 Eh
Sum of electronic and zero-point Energies -894.280273 Eh
Sum of electronic and thermal Energies -894.268438 Eh
Sum of electronic and thermal Enthalpies -894.267494 Eh
Sum of electronic and thermal Free Energies -894.319164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6821 0.5577 1.5389 4.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1817 -69.5980 -77.3699 -0.7734 7.5044 -1.5068

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