GENERAL INFO

Title: 000209061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 4 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: -1697.56314770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6945 -0.1524 -0.0515 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6638 -133.4858 -147.6347 -2.3938 18.3787 -3.5614

JOB |

Energies

Energy Value Units
SCF Done: -1697.56312582 Eh
Zero-point correction 0.350410 Eh
Thermal correction to Energy 0.377133 Eh
Thermal correction to Enthalpy 0.378077 Eh
Thermal correction to Gibbs Free Energy 0.285850 Eh
Sum of electronic and zero-point Energies -1697.212716 Eh
Sum of electronic and thermal Energies -1697.185993 Eh
Sum of electronic and thermal Enthalpies -1697.185048 Eh
Sum of electronic and thermal Free Energies -1697.277276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6941 -0.1320 0.1017 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4715 -133.7350 -147.9696 2.4865 19.2202 3.8588

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