GENERAL INFO

Title: 000224598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O3S
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: -1204.78304809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9753 2.6895 -3.0956 5.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5542 -118.9226 -133.8275 -2.2599 2.1939 8.7734

JOB |

Energies

Energy Value Units
SCF Done: -1204.78287788 Eh
Zero-point correction 0.375702 Eh
Thermal correction to Energy 0.398440 Eh
Thermal correction to Enthalpy 0.399384 Eh
Thermal correction to Gibbs Free Energy 0.317960 Eh
Sum of electronic and zero-point Energies -1204.407176 Eh
Sum of electronic and thermal Energies -1204.384438 Eh
Sum of electronic and thermal Enthalpies -1204.383494 Eh
Sum of electronic and thermal Free Energies -1204.464918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8378 1.2189 -4.0162 5.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9656 -115.0401 -136.8751 1.3644 -1.5809 2.1316

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