GENERAL INFO

Title: 000077279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 4 S 2
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: -1692.63329205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8606 -0.9146 -1.1369 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0043 -156.2597 -141.2865 -7.0053 2.7446 -1.9540

JOB |

Energies

Energy Value Units
SCF Done: -1692.63328926 Eh
Zero-point correction 0.259922 Eh
Thermal correction to Energy 0.281927 Eh
Thermal correction to Enthalpy 0.282872 Eh
Thermal correction to Gibbs Free Energy 0.205751 Eh
Sum of electronic and zero-point Energies -1692.373367 Eh
Sum of electronic and thermal Energies -1692.351362 Eh
Sum of electronic and thermal Enthalpies -1692.350418 Eh
Sum of electronic and thermal Free Energies -1692.427538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -0.9652 -1.1072 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1267 -156.1799 -140.8487 -7.8354 2.5071 -1.2269

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