GENERAL INFO

Title: 000263623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H11NO4S2
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: -1309.68928729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 0.6940 -1.0073 1.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3429 -75.7795 -87.4094 7.2672 -15.0293 -1.2625

JOB |

Energies

Energy Value Units
SCF Done: -1309.68915624 Eh
Zero-point correction 0.157570 Eh
Thermal correction to Energy 0.173240 Eh
Thermal correction to Enthalpy 0.174184 Eh
Thermal correction to Gibbs Free Energy 0.115085 Eh
Sum of electronic and zero-point Energies -1309.531586 Eh
Sum of electronic and thermal Energies -1309.515917 Eh
Sum of electronic and thermal Enthalpies -1309.514972 Eh
Sum of electronic and thermal Free Energies -1309.574072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 0.7010 1.0002 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6053 -78.0047 -83.6884 -8.9514 -14.1006 0.4061

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