GENERAL INFO

Title: 000221546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3S2
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: -1294.95206166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5167 2.2965 0.8082 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8938 -99.3687 -87.7745 2.3372 1.1720 -5.6205

JOB |

Energies

Energy Value Units
SCF Done: -1294.95209149 Eh
Zero-point correction 0.183395 Eh
Thermal correction to Energy 0.198523 Eh
Thermal correction to Enthalpy 0.199467 Eh
Thermal correction to Gibbs Free Energy 0.137405 Eh
Sum of electronic and zero-point Energies -1294.768697 Eh
Sum of electronic and thermal Energies -1294.753569 Eh
Sum of electronic and thermal Enthalpies -1294.752625 Eh
Sum of electronic and thermal Free Energies -1294.814687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -2.4086 0.0151 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5424 -101.5644 -85.5421 -1.2924 -0.0942 -0.0713

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