GENERAL INFO

Title: 000201537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -1751.85326165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0983 3.5896 4.4455 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7596 -154.7595 -150.4299 0.3075 6.8604 -1.8019

JOB |

Energies

Energy Value Units
SCF Done: -1751.85322084 Eh
Zero-point correction 0.349540 Eh
Thermal correction to Energy 0.374654 Eh
Thermal correction to Enthalpy 0.375598 Eh
Thermal correction to Gibbs Free Energy 0.290515 Eh
Sum of electronic and zero-point Energies -1751.503681 Eh
Sum of electronic and thermal Energies -1751.478567 Eh
Sum of electronic and thermal Enthalpies -1751.477622 Eh
Sum of electronic and thermal Free Energies -1751.562706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5231 4.6849 4.0296 7.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5448 -154.3520 -151.0042 -1.6189 7.5743 -3.0024

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