GENERAL INFO

Title: 000299411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O4S2
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: -1254.41612600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3865 3.0416 -5.2900 6.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0246 -80.1264 -78.9908 -15.2097 -0.9288 0.4088

JOB |

Energies

Energy Value Units
SCF Done: -1254.41609354 Eh
Zero-point correction 0.141691 Eh
Thermal correction to Energy 0.156066 Eh
Thermal correction to Enthalpy 0.157010 Eh
Thermal correction to Gibbs Free Energy 0.100202 Eh
Sum of electronic and zero-point Energies -1254.274403 Eh
Sum of electronic and thermal Energies -1254.260027 Eh
Sum of electronic and thermal Enthalpies -1254.259083 Eh
Sum of electronic and thermal Free Energies -1254.315891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4554 0.0333 -6.0630 6.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3310 -74.0920 -83.2950 -11.4667 -9.0463 0.0199

Report data Creative Commons License
This HTML file Creative Commons License