GENERAL INFO

Title: 000051856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1541.73506576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8534 -0.9413 -0.8444 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7714 -122.7614 -123.2563 -2.9605 -5.5876 -3.2895

JOB |

Energies

Energy Value Units
SCF Done: -1541.73508294 Eh
Zero-point correction 0.248421 Eh
Thermal correction to Energy 0.268887 Eh
Thermal correction to Enthalpy 0.269831 Eh
Thermal correction to Gibbs Free Energy 0.198479 Eh
Sum of electronic and zero-point Energies -1541.486662 Eh
Sum of electronic and thermal Energies -1541.466196 Eh
Sum of electronic and thermal Enthalpies -1541.465252 Eh
Sum of electronic and thermal Free Energies -1541.536604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5773 1.2114 0.7253 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5756 -120.1006 -123.0046 8.8993 5.3569 -2.1029

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