GENERAL INFO

Title: 000244424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4S
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: -1049.37808717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3608 -1.2471 4.0235 4.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2644 -88.9976 -92.1257 -4.1004 6.1149 5.3557

JOB |

Energies

Energy Value Units
SCF Done: -1049.37806409 Eh
Zero-point correction 0.221490 Eh
Thermal correction to Energy 0.235839 Eh
Thermal correction to Enthalpy 0.236783 Eh
Thermal correction to Gibbs Free Energy 0.179959 Eh
Sum of electronic and zero-point Energies -1049.156574 Eh
Sum of electronic and thermal Energies -1049.142225 Eh
Sum of electronic and thermal Enthalpies -1049.141281 Eh
Sum of electronic and thermal Free Energies -1049.198105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0330 3.1159 2.3989 4.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9122 -92.1223 -85.7256 -5.7488 -1.9783 -2.0646

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