GENERAL INFO

Title: 000042771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 S 3
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: -1887.29638226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 3.5483 0.8234 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7911 -136.6760 -145.6827 9.3620 -4.9515 4.8523

JOB |

Energies

Energy Value Units
SCF Done: -1887.29638452 Eh
Zero-point correction 0.340988 Eh
Thermal correction to Energy 0.363833 Eh
Thermal correction to Enthalpy 0.364777 Eh
Thermal correction to Gibbs Free Energy 0.279663 Eh
Sum of electronic and zero-point Energies -1886.955397 Eh
Sum of electronic and thermal Energies -1886.932552 Eh
Sum of electronic and thermal Enthalpies -1886.931608 Eh
Sum of electronic and thermal Free Energies -1887.016722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6957 -3.4803 0.8689 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8595 -137.0700 -145.4387 10.2344 5.7164 -4.1346

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