GENERAL INFO

Title: 000242808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4S
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: -1351.34425224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1942 0.5841 4.3143 6.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1190 -146.7760 -132.9556 -2.0555 -17.8941 1.5442

JOB |

Energies

Energy Value Units
SCF Done: -1351.34415116 Eh
Zero-point correction 0.303490 Eh
Thermal correction to Energy 0.325823 Eh
Thermal correction to Enthalpy 0.326768 Eh
Thermal correction to Gibbs Free Energy 0.245783 Eh
Sum of electronic and zero-point Energies -1351.040661 Eh
Sum of electronic and thermal Energies -1351.018328 Eh
Sum of electronic and thermal Enthalpies -1351.017384 Eh
Sum of electronic and thermal Free Energies -1351.098369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1173 -0.2759 4.4177 6.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8722 -146.9258 -133.5890 -0.5952 14.7306 -0.5293

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