GENERAL INFO

Title: 000210691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3S2
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: -1619.04352126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 -3.7582 -0.0016 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8330 -145.2160 -119.5442 -3.8054 3.1856 0.7430

JOB |

Energies

Energy Value Units
SCF Done: -1619.04341655 Eh
Zero-point correction 0.286703 Eh
Thermal correction to Energy 0.307076 Eh
Thermal correction to Enthalpy 0.308020 Eh
Thermal correction to Gibbs Free Energy 0.234921 Eh
Sum of electronic and zero-point Energies -1618.756714 Eh
Sum of electronic and thermal Energies -1618.736340 Eh
Sum of electronic and thermal Enthalpies -1618.735396 Eh
Sum of electronic and thermal Free Energies -1618.808496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1982 2.8952 2.5962 4.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1283 -128.6090 -134.0421 5.1179 0.2129 -12.9427

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