GENERAL INFO

Title: 000072602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -1523.98759623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2637 0.5058 -4.6695 4.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3535 -94.6917 -98.2333 5.2178 -7.4387 1.9357

JOB |

Energies

Energy Value Units
SCF Done: -1523.98755747 Eh
Zero-point correction 0.210431 Eh
Thermal correction to Energy 0.226215 Eh
Thermal correction to Enthalpy 0.227159 Eh
Thermal correction to Gibbs Free Energy 0.166548 Eh
Sum of electronic and zero-point Energies -1523.777126 Eh
Sum of electronic and thermal Energies -1523.761342 Eh
Sum of electronic and thermal Enthalpies -1523.760398 Eh
Sum of electronic and thermal Free Energies -1523.821009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 4.0388 2.3343 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9075 -91.0584 -91.8305 -12.1473 0.9973 0.6322

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