GENERAL INFO

Title: 000041408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 7 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: -1931.75680720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0472 -0.0119 -4.9305 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4654 -98.5980 -136.4587 -0.2485 -0.4470 0.3379

JOB |

Energies

Energy Value Units
SCF Done: -1931.75681234 Eh
Zero-point correction 0.318438 Eh
Thermal correction to Energy 0.343535 Eh
Thermal correction to Enthalpy 0.344480 Eh
Thermal correction to Gibbs Free Energy 0.257735 Eh
Sum of electronic and zero-point Energies -1931.438375 Eh
Sum of electronic and thermal Energies -1931.413277 Eh
Sum of electronic and thermal Enthalpies -1931.412333 Eh
Sum of electronic and thermal Free Energies -1931.499078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0611 -4.9300 4.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7570 -99.2999 -135.1652 -0.4235 0.3329 0.2244

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