GENERAL INFO

Title: 000228380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O4S2
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: -1904.90101753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1095 -2.3075 0.3048 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3414 -179.4912 -170.3866 -29.2025 -20.3219 -17.2834

JOB |

Energies

Energy Value Units
SCF Done: -1904.90090308 Eh
Zero-point correction 0.390708 Eh
Thermal correction to Energy 0.418789 Eh
Thermal correction to Enthalpy 0.419734 Eh
Thermal correction to Gibbs Free Energy 0.326784 Eh
Sum of electronic and zero-point Energies -1904.510195 Eh
Sum of electronic and thermal Energies -1904.482114 Eh
Sum of electronic and thermal Enthalpies -1904.481170 Eh
Sum of electronic and thermal Free Energies -1904.574119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0997 -1.5845 -1.7112 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9957 -157.2294 -189.8837 2.1285 -37.9354 0.8331

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