GENERAL INFO

Title: 000262188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3S
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: -1278.50889457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4279 -4.0853 3.1576 5.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7101 -142.2476 -123.4723 18.2145 10.1424 3.5076

JOB |

Energies

Energy Value Units
SCF Done: -1278.50887687 Eh
Zero-point correction 0.344434 Eh
Thermal correction to Energy 0.364844 Eh
Thermal correction to Enthalpy 0.365789 Eh
Thermal correction to Gibbs Free Energy 0.292942 Eh
Sum of electronic and zero-point Energies -1278.164443 Eh
Sum of electronic and thermal Energies -1278.144032 Eh
Sum of electronic and thermal Enthalpies -1278.143088 Eh
Sum of electronic and thermal Free Energies -1278.215935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9372 2.2891 4.7514 5.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2142 -131.8384 -130.8527 22.6343 0.4723 -6.9348

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