GENERAL INFO

Title: 000168401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 1 S 2
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: -1396.21683988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1194 2.2096 3.0418 4.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9694 -120.4129 -115.6119 -19.6115 18.2224 1.3299

JOB |

Energies

Energy Value Units
SCF Done: -1396.21689077 Eh
Zero-point correction 0.334046 Eh
Thermal correction to Energy 0.354017 Eh
Thermal correction to Enthalpy 0.354961 Eh
Thermal correction to Gibbs Free Energy 0.281651 Eh
Sum of electronic and zero-point Energies -1395.882845 Eh
Sum of electronic and thermal Energies -1395.862874 Eh
Sum of electronic and thermal Enthalpies -1395.861929 Eh
Sum of electronic and thermal Free Energies -1395.935240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2025 2.3019 -2.9115 4.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9271 -120.4117 -113.6017 20.4771 17.0131 -0.7550

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