GENERAL INFO

Title: 000185961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4 S 2
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: -1484.23960438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -5.5815 -0.0086 5.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5559 -107.5364 -110.9905 0.0472 2.0953 0.0263

JOB |

Energies

Energy Value Units
SCF Done: -1484.23958361 Eh
Zero-point correction 0.203499 Eh
Thermal correction to Energy 0.221221 Eh
Thermal correction to Enthalpy 0.222165 Eh
Thermal correction to Gibbs Free Energy 0.155498 Eh
Sum of electronic and zero-point Energies -1484.036084 Eh
Sum of electronic and thermal Energies -1484.018363 Eh
Sum of electronic and thermal Enthalpies -1484.017419 Eh
Sum of electronic and thermal Free Energies -1484.084085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 5.5815 0.0010 5.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7123 -106.7431 -110.8342 -0.0130 -2.9414 -0.0084

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