GENERAL INFO

Title: 000218155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O3S2
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: -1562.35362932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4342 1.1283 1.6744 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2765 -121.6396 -125.8354 4.0218 -1.7321 -1.2367

JOB |

Energies

Energy Value Units
SCF Done: -1562.35348662 Eh
Zero-point correction 0.327468 Eh
Thermal correction to Energy 0.349224 Eh
Thermal correction to Enthalpy 0.350168 Eh
Thermal correction to Gibbs Free Energy 0.273723 Eh
Sum of electronic and zero-point Energies -1562.026019 Eh
Sum of electronic and thermal Energies -1562.004263 Eh
Sum of electronic and thermal Enthalpies -1562.003318 Eh
Sum of electronic and thermal Free Energies -1562.079764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6142 0.3676 1.7406 3.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5568 -120.3610 -126.0080 1.5652 -1.7926 -0.1669

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