GENERAL INFO

Title: 000152892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 4 S 2
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: -1825.55043714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2805 -3.7050 -6.3424 7.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6278 -155.6791 -157.5667 9.6036 0.5123 0.6970

JOB |

Energies

Energy Value Units
SCF Done: -1825.55040318 Eh
Zero-point correction 0.320250 Eh
Thermal correction to Energy 0.343595 Eh
Thermal correction to Enthalpy 0.344539 Eh
Thermal correction to Gibbs Free Energy 0.264968 Eh
Sum of electronic and zero-point Energies -1825.230153 Eh
Sum of electronic and thermal Energies -1825.206808 Eh
Sum of electronic and thermal Enthalpies -1825.205864 Eh
Sum of electronic and thermal Free Energies -1825.285435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8513 -4.0022 6.0118 7.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3437 -156.7829 -157.8631 -7.6761 -1.2681 -0.4341

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