GENERAL INFO

Title: 000290218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3S
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: -1009.94887730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1873 -4.8664 -1.2575 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7755 -90.5237 -87.5685 -5.9385 5.3515 -0.4661

JOB |

Energies

Energy Value Units
SCF Done: -1009.94886495 Eh
Zero-point correction 0.177842 Eh
Thermal correction to Energy 0.191655 Eh
Thermal correction to Enthalpy 0.192599 Eh
Thermal correction to Gibbs Free Energy 0.134293 Eh
Sum of electronic and zero-point Energies -1009.771023 Eh
Sum of electronic and thermal Energies -1009.757210 Eh
Sum of electronic and thermal Enthalpies -1009.756266 Eh
Sum of electronic and thermal Free Energies -1009.814572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2967 4.5930 1.8604 5.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0254 -89.4055 -88.5158 -0.2853 -7.6184 -1.3452

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