GENERAL INFO

Title: 000090110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1543.92119116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5691 -5.1146 1.6391 6.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8795 -124.2138 -130.3184 -24.4197 19.0633 1.9592

JOB |

Energies

Energy Value Units
SCF Done: -1543.92118701 Eh
Zero-point correction 0.292797 Eh
Thermal correction to Energy 0.314698 Eh
Thermal correction to Enthalpy 0.315642 Eh
Thermal correction to Gibbs Free Energy 0.235351 Eh
Sum of electronic and zero-point Energies -1543.628390 Eh
Sum of electronic and thermal Energies -1543.606489 Eh
Sum of electronic and thermal Enthalpies -1543.605545 Eh
Sum of electronic and thermal Free Energies -1543.685836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8385 -4.9395 1.5663 6.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1218 -120.3408 -128.4029 -18.3768 16.9436 -0.8064

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