GENERAL INFO

Title: 000051510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32276
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: -1427.44156250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 2.8944 -4.0050 4.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8634 -137.9777 -137.4560 -8.9425 -3.2600 2.9089

JOB |

Energies

Energy Value Units
SCF Done: -1427.44157788 Eh
Zero-point correction 0.314862 Eh
Thermal correction to Energy 0.338178 Eh
Thermal correction to Enthalpy 0.339122 Eh
Thermal correction to Gibbs Free Energy 0.260099 Eh
Sum of electronic and zero-point Energies -1427.126716 Eh
Sum of electronic and thermal Energies -1427.103400 Eh
Sum of electronic and thermal Enthalpies -1427.102456 Eh
Sum of electronic and thermal Free Energies -1427.181479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 -2.7428 4.1141 4.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4362 -137.3494 -137.6744 9.5177 2.2896 2.4106

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