GENERAL INFO

Title: 000211641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126023
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: -1619.03614344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 -1.8802 -5.2868 5.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2628 -127.5454 -150.0290 -0.5602 -16.6302 -1.1769

JOB |

Energies

Energy Value Units
SCF Done: -1619.03614701 Eh
Zero-point correction 0.285438 Eh
Thermal correction to Energy 0.305593 Eh
Thermal correction to Enthalpy 0.306537 Eh
Thermal correction to Gibbs Free Energy 0.233911 Eh
Sum of electronic and zero-point Energies -1618.750709 Eh
Sum of electronic and thermal Energies -1618.730554 Eh
Sum of electronic and thermal Enthalpies -1618.729610 Eh
Sum of electronic and thermal Free Energies -1618.802236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 -5.6063 0.1952 5.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1929 -142.6918 -128.8430 -18.2726 -5.0554 -5.0210

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