GENERAL INFO

Title: 000220387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4S
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: -1084.93194980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4263 1.1299 4.2876 5.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9388 -96.9719 -96.7898 -6.5176 21.1204 1.2053

JOB |

Energies

Energy Value Units
SCF Done: -1084.93195142 Eh
Zero-point correction 0.179227 Eh
Thermal correction to Energy 0.194668 Eh
Thermal correction to Enthalpy 0.195612 Eh
Thermal correction to Gibbs Free Energy 0.134929 Eh
Sum of electronic and zero-point Energies -1084.752724 Eh
Sum of electronic and thermal Energies -1084.737284 Eh
Sum of electronic and thermal Enthalpies -1084.736339 Eh
Sum of electronic and thermal Free Energies -1084.797023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3947 -0.7846 4.3814 5.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2323 -97.1683 -97.0483 -8.3107 -19.2923 -0.9529

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