GENERAL INFO

Title: 000237372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O4S2
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: -1944.20127732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0871 -6.9967 -0.1684 6.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1794 -194.4299 -167.8724 -0.5294 3.0995 -0.6884

JOB |

Energies

Energy Value Units
SCF Done: -1944.20122609 Eh
Zero-point correction 0.414084 Eh
Thermal correction to Energy 0.445778 Eh
Thermal correction to Enthalpy 0.446723 Eh
Thermal correction to Gibbs Free Energy 0.342089 Eh
Sum of electronic and zero-point Energies -1943.787142 Eh
Sum of electronic and thermal Energies -1943.755448 Eh
Sum of electronic and thermal Enthalpies -1943.754503 Eh
Sum of electronic and thermal Free Energies -1943.859137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 0.5636 -6.9760 6.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0202 -168.1651 -196.4447 -0.6957 -0.1139 2.0789

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