GENERAL INFO

Title: 000270138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4S
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: -1391.76994824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7273 -3.2109 -4.5243 9.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3907 -137.8081 -138.3645 23.8055 12.4876 -2.6991

JOB |

Energies

Energy Value Units
SCF Done: -1391.76993043 Eh
Zero-point correction 0.354755 Eh
Thermal correction to Energy 0.377900 Eh
Thermal correction to Enthalpy 0.378845 Eh
Thermal correction to Gibbs Free Energy 0.300069 Eh
Sum of electronic and zero-point Energies -1391.415175 Eh
Sum of electronic and thermal Energies -1391.392030 Eh
Sum of electronic and thermal Enthalpies -1391.391086 Eh
Sum of electronic and thermal Free Energies -1391.469861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8204 1.2121 5.2791 9.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0420 -135.5400 -140.4328 -17.6135 -19.3841 -1.7087

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