GENERAL INFO

Title: 000111723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -2106.76964040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1089 0.3213 -0.0658 10.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9718 -156.1976 -150.3887 0.5651 -6.6584 3.3545

JOB |

Energies

Energy Value Units
SCF Done: -2106.76962887 Eh
Zero-point correction 0.243626 Eh
Thermal correction to Energy 0.265247 Eh
Thermal correction to Enthalpy 0.266191 Eh
Thermal correction to Gibbs Free Energy 0.190453 Eh
Sum of electronic and zero-point Energies -2106.526003 Eh
Sum of electronic and thermal Energies -2106.504382 Eh
Sum of electronic and thermal Enthalpies -2106.503437 Eh
Sum of electronic and thermal Free Energies -2106.579176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1134 0.2043 0.0809 10.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1769 -157.1994 -149.3584 0.3687 -6.3824 -1.7500

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