GENERAL INFO

Title: 000044559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 S 4
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: -2091.34598277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1177 -5.3587 -1.4271 5.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9135 -126.2713 -125.6839 -4.0786 20.3127 0.6155

JOB |

Energies

Energy Value Units
SCF Done: -2091.34597331 Eh
Zero-point correction 0.243419 Eh
Thermal correction to Energy 0.265403 Eh
Thermal correction to Enthalpy 0.266347 Eh
Thermal correction to Gibbs Free Energy 0.184140 Eh
Sum of electronic and zero-point Energies -2091.102554 Eh
Sum of electronic and thermal Energies -2091.080570 Eh
Sum of electronic and thermal Enthalpies -2091.079626 Eh
Sum of electronic and thermal Free Energies -2091.161834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0412 5.4182 1.1858 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0586 -128.5121 -123.8314 4.2858 -21.5130 1.9402

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