GENERAL INFO

Title: 000253302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4S
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: -1427.58922857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5472 3.8275 -0.4009 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6682 -126.0106 -140.1172 -0.1595 -4.3540 6.7574

JOB |

Energies

Energy Value Units
SCF Done: -1427.58918374 Eh
Zero-point correction 0.316854 Eh
Thermal correction to Energy 0.338804 Eh
Thermal correction to Enthalpy 0.339748 Eh
Thermal correction to Gibbs Free Energy 0.263994 Eh
Sum of electronic and zero-point Energies -1427.272330 Eh
Sum of electronic and thermal Energies -1427.250380 Eh
Sum of electronic and thermal Enthalpies -1427.249436 Eh
Sum of electronic and thermal Free Energies -1427.325189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -3.8469 0.4784 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8225 -126.6206 -140.1964 -5.0818 2.8732 7.0621

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