GENERAL INFO

Title: 000085324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 2 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: -934.562860172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2860 -0.0293 -4.9487 6.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9251 -84.4503 -92.4240 -0.0319 -7.0518 -0.0493

JOB |

Energies

Energy Value Units
SCF Done: -934.562859345 Eh
Zero-point correction 0.167935 Eh
Thermal correction to Energy 0.180489 Eh
Thermal correction to Enthalpy 0.181433 Eh
Thermal correction to Gibbs Free Energy 0.128531 Eh
Sum of electronic and zero-point Energies -934.394924 Eh
Sum of electronic and thermal Energies -934.382371 Eh
Sum of electronic and thermal Enthalpies -934.381427 Eh
Sum of electronic and thermal Free Energies -934.434329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3996 -0.0115 4.8482 6.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4765 -84.4500 -91.2503 0.0160 -6.8450 0.0168

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