GENERAL INFO

Title: 000051534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32274
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: -1427.39445281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6361 5.5197 -4.8248 8.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8775 -144.1126 -142.9556 28.5854 2.0060 6.9088

JOB |

Energies

Energy Value Units
SCF Done: -1427.39435622 Eh
Zero-point correction 0.314367 Eh
Thermal correction to Energy 0.337744 Eh
Thermal correction to Enthalpy 0.338688 Eh
Thermal correction to Gibbs Free Energy 0.257999 Eh
Sum of electronic and zero-point Energies -1427.079990 Eh
Sum of electronic and thermal Energies -1427.056612 Eh
Sum of electronic and thermal Enthalpies -1427.055668 Eh
Sum of electronic and thermal Free Energies -1427.136357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3043 4.2533 -5.3860 8.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0828 -132.9977 -143.2795 29.5945 -1.0109 6.4548

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