GENERAL INFO

Title: 000186266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 3 O 1 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: -1428.21304952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 -2.4483 1.7284 4.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2476 -111.5804 -124.4518 -2.4045 -17.3081 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1428.21306301 Eh
Zero-point correction 0.306371 Eh
Thermal correction to Energy 0.326867 Eh
Thermal correction to Enthalpy 0.327811 Eh
Thermal correction to Gibbs Free Energy 0.255364 Eh
Sum of electronic and zero-point Energies -1427.906692 Eh
Sum of electronic and thermal Energies -1427.886196 Eh
Sum of electronic and thermal Enthalpies -1427.885252 Eh
Sum of electronic and thermal Free Energies -1427.957699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7148 -2.4277 1.9185 4.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0255 -123.8543 -113.5729 -15.5686 -6.4931 -2.5813

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