GENERAL INFO

Title: 000198215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 3 S 3
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: -2071.10196957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9073 -0.1993 1.4883 2.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7423 -169.3914 -141.0777 -5.2819 15.7280 9.4459

JOB |

Energies

Energy Value Units
SCF Done: -2071.10210020 Eh
Zero-point correction 0.283589 Eh
Thermal correction to Energy 0.305717 Eh
Thermal correction to Enthalpy 0.306661 Eh
Thermal correction to Gibbs Free Energy 0.233336 Eh
Sum of electronic and zero-point Energies -2070.818511 Eh
Sum of electronic and thermal Energies -2070.796383 Eh
Sum of electronic and thermal Enthalpies -2070.795439 Eh
Sum of electronic and thermal Free Energies -2070.868765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7508 0.3279 -1.6495 2.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2462 -155.4500 -157.8710 -5.0591 12.7039 -18.0732

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