GENERAL INFO

Title: 000111761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1993.79585529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6032 -3.5995 -0.9352 12.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9244 -153.1027 -135.3560 4.4417 1.8548 3.0879

JOB |

Energies

Energy Value Units
SCF Done: -1993.79590654 Eh
Zero-point correction 0.248325 Eh
Thermal correction to Energy 0.269267 Eh
Thermal correction to Enthalpy 0.270211 Eh
Thermal correction to Gibbs Free Energy 0.195343 Eh
Sum of electronic and zero-point Energies -1993.547581 Eh
Sum of electronic and thermal Energies -1993.526639 Eh
Sum of electronic and thermal Enthalpies -1993.525695 Eh
Sum of electronic and thermal Free Energies -1993.600563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9942 1.9198 0.9569 12.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5724 -151.1942 -135.2135 -7.3041 -0.2338 3.4872

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