GENERAL INFO

Title: 000080273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -970.433254457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5247 -3.6010 0.0058 4.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8309 -90.1588 -81.4540 1.8070 -0.0005 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -970.433270986 Eh
Zero-point correction 0.145150 Eh
Thermal correction to Energy 0.157803 Eh
Thermal correction to Enthalpy 0.158747 Eh
Thermal correction to Gibbs Free Energy 0.104581 Eh
Sum of electronic and zero-point Energies -970.288121 Eh
Sum of electronic and thermal Energies -970.275468 Eh
Sum of electronic and thermal Enthalpies -970.274524 Eh
Sum of electronic and thermal Free Energies -970.328690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6349 3.5213 -0.0056 4.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4043 -89.0062 -81.4540 1.6212 -0.0111 0.0432

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