GENERAL INFO

Title: 000218773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5S2
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: -1902.91531876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9265 -1.9463 0.0287 7.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7163 -149.2449 -163.0221 -1.9881 -1.9147 -3.1612

JOB |

Energies

Energy Value Units
SCF Done: -1902.91531143 Eh
Zero-point correction 0.361695 Eh
Thermal correction to Energy 0.390156 Eh
Thermal correction to Enthalpy 0.391100 Eh
Thermal correction to Gibbs Free Energy 0.297008 Eh
Sum of electronic and zero-point Energies -1902.553617 Eh
Sum of electronic and thermal Energies -1902.525155 Eh
Sum of electronic and thermal Enthalpies -1902.524211 Eh
Sum of electronic and thermal Free Energies -1902.618304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9342 -1.9193 0.0050 7.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4645 -149.3953 -163.1141 3.5905 -2.2199 2.8705

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