GENERAL INFO

Title: 000095237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1826.42333097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 -8.6724 -0.3974 8.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3872 -169.3608 -156.6695 0.2011 -2.6216 -0.8203

JOB |

Energies

Energy Value Units
SCF Done: -1826.42333465 Eh
Zero-point correction 0.333947 Eh
Thermal correction to Energy 0.359064 Eh
Thermal correction to Enthalpy 0.360008 Eh
Thermal correction to Gibbs Free Energy 0.274621 Eh
Sum of electronic and zero-point Energies -1826.089388 Eh
Sum of electronic and thermal Energies -1826.064271 Eh
Sum of electronic and thermal Enthalpies -1826.063326 Eh
Sum of electronic and thermal Free Energies -1826.148714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -8.6808 -0.0928 8.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3221 -171.3934 -156.6879 -0.1644 -1.4011 -0.0905

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