GENERAL INFO

Title: 000278784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4S2
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: -1771.32322361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2680 -0.2605 5.0671 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2598 -147.8563 -138.4696 -3.7840 -1.8674 13.6797

JOB |

Energies

Energy Value Units
SCF Done: -1771.32311930 Eh
Zero-point correction 0.316797 Eh
Thermal correction to Energy 0.340395 Eh
Thermal correction to Enthalpy 0.341339 Eh
Thermal correction to Gibbs Free Energy 0.261778 Eh
Sum of electronic and zero-point Energies -1771.006322 Eh
Sum of electronic and thermal Energies -1770.982724 Eh
Sum of electronic and thermal Enthalpies -1770.981780 Eh
Sum of electronic and thermal Free Energies -1771.061341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2541 4.1092 -1.9621 5.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7292 -133.7946 -156.8628 1.4710 -0.0085 10.0702

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