GENERAL INFO

Title: 000295586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3S2
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: -1617.81066560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4708 4.7945 -0.3123 5.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5613 -136.9963 -132.4383 -6.6499 8.7245 8.6449

JOB |

Energies

Energy Value Units
SCF Done: -1617.81058890 Eh
Zero-point correction 0.262687 Eh
Thermal correction to Energy 0.283420 Eh
Thermal correction to Enthalpy 0.284364 Eh
Thermal correction to Gibbs Free Energy 0.209384 Eh
Sum of electronic and zero-point Energies -1617.547902 Eh
Sum of electronic and thermal Energies -1617.527169 Eh
Sum of electronic and thermal Enthalpies -1617.526224 Eh
Sum of electronic and thermal Free Energies -1617.601205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3483 -4.8136 -0.7111 5.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0596 -138.9145 -128.8696 9.4542 -7.7977 6.7170

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