GENERAL INFO

Title: 000252542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O2S
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: -1204.60020978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2819 0.7755 2.3183 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1553 -120.1000 -128.0082 -9.0229 -3.3282 -2.9663

JOB |

Energies

Energy Value Units
SCF Done: -1204.60014401 Eh
Zero-point correction 0.360574 Eh
Thermal correction to Energy 0.383279 Eh
Thermal correction to Enthalpy 0.384223 Eh
Thermal correction to Gibbs Free Energy 0.304889 Eh
Sum of electronic and zero-point Energies -1204.239570 Eh
Sum of electronic and thermal Energies -1204.216865 Eh
Sum of electronic and thermal Enthalpies -1204.215921 Eh
Sum of electronic and thermal Free Energies -1204.295255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2184 1.1824 -2.3174 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9317 -121.9954 -126.2889 10.5604 1.0505 4.8899

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