GENERAL INFO

Title: 000230555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4S
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: -1163.45531497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4039 -4.5106 -0.2503 7.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5941 -108.5353 -112.9485 -23.7378 -7.1726 -2.1460

JOB |

Energies

Energy Value Units
SCF Done: -1163.45532984 Eh
Zero-point correction 0.238197 Eh
Thermal correction to Energy 0.254873 Eh
Thermal correction to Enthalpy 0.255817 Eh
Thermal correction to Gibbs Free Energy 0.191624 Eh
Sum of electronic and zero-point Energies -1163.217132 Eh
Sum of electronic and thermal Energies -1163.200457 Eh
Sum of electronic and thermal Enthalpies -1163.199513 Eh
Sum of electronic and thermal Free Energies -1163.263706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8590 3.8254 -0.8077 7.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3774 -103.7814 -111.8442 21.1307 2.6639 -1.3420

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