GENERAL INFO

Title: 000210358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3 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: -1622.43542883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8057 0.1208 -0.5247 4.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5514 -132.1816 -135.6543 2.5832 -2.1022 6.0787

JOB |

Energies

Energy Value Units
SCF Done: -1622.43542592 Eh
Zero-point correction 0.346944 Eh
Thermal correction to Energy 0.371448 Eh
Thermal correction to Enthalpy 0.372392 Eh
Thermal correction to Gibbs Free Energy 0.285944 Eh
Sum of electronic and zero-point Energies -1622.088482 Eh
Sum of electronic and thermal Energies -1622.063978 Eh
Sum of electronic and thermal Enthalpies -1622.063034 Eh
Sum of electronic and thermal Free Energies -1622.149482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7932 0.0808 0.6364 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5254 -128.9747 -139.0847 -1.0240 3.5148 3.9042

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