GENERAL INFO

Title: 000067002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39013
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: -1427.43213513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2688 -7.4254 2.5141 8.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8436 -145.4709 -136.9028 36.2173 -7.5585 -0.8957

JOB |

Energies

Energy Value Units
SCF Done: -1427.43208851 Eh
Zero-point correction 0.313607 Eh
Thermal correction to Energy 0.337067 Eh
Thermal correction to Enthalpy 0.338012 Eh
Thermal correction to Gibbs Free Energy 0.258630 Eh
Sum of electronic and zero-point Energies -1427.118481 Eh
Sum of electronic and thermal Energies -1427.095021 Eh
Sum of electronic and thermal Enthalpies -1427.094077 Eh
Sum of electronic and thermal Free Energies -1427.173458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9950 7.5599 -2.3400 8.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3055 -140.7744 -141.2432 31.0626 -15.4301 5.2987

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