GENERAL INFO

Title: 000005904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 4 S 1
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: -1427.59235996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6114 5.9765 -0.8226 6.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0470 -150.0577 -142.8343 -8.4568 -1.2783 -1.4073

JOB |

Energies

Energy Value Units
SCF Done: -1427.59237229 Eh
Zero-point correction 0.316891 Eh
Thermal correction to Energy 0.339212 Eh
Thermal correction to Enthalpy 0.340156 Eh
Thermal correction to Gibbs Free Energy 0.260954 Eh
Sum of electronic and zero-point Energies -1427.275482 Eh
Sum of electronic and thermal Energies -1427.253160 Eh
Sum of electronic and thermal Enthalpies -1427.252216 Eh
Sum of electronic and thermal Free Energies -1427.331418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9525 5.7367 -1.5077 6.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6501 -152.3499 -142.7295 -5.8115 -0.2720 -0.3779

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