GENERAL INFO

Title: 000282201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4S2
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: -1330.50752481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5557 -5.3106 2.9535 6.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2459 -85.0595 -96.9693 -14.7757 -10.8559 -0.8573

JOB |

Energies

Energy Value Units
SCF Done: -1330.50751638 Eh
Zero-point correction 0.156778 Eh
Thermal correction to Energy 0.170357 Eh
Thermal correction to Enthalpy 0.171301 Eh
Thermal correction to Gibbs Free Energy 0.115632 Eh
Sum of electronic and zero-point Energies -1330.350739 Eh
Sum of electronic and thermal Energies -1330.337159 Eh
Sum of electronic and thermal Enthalpies -1330.336215 Eh
Sum of electronic and thermal Free Energies -1330.391884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4171 5.5388 -2.6347 6.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1095 -83.3682 -94.4170 12.8172 9.7542 -0.4446

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