GENERAL INFO

Title: 000000863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 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: -1239.22437130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9317 6.5453 0.4497 7.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7882 -88.8063 -89.7617 -6.6203 -7.8934 -0.2694

JOB |

Energies

Energy Value Units
SCF Done: -1239.22437728 Eh
Zero-point correction 0.223487 Eh
Thermal correction to Energy 0.237852 Eh
Thermal correction to Enthalpy 0.238796 Eh
Thermal correction to Gibbs Free Energy 0.178471 Eh
Sum of electronic and zero-point Energies -1239.000890 Eh
Sum of electronic and thermal Energies -1238.986526 Eh
Sum of electronic and thermal Enthalpies -1238.985581 Eh
Sum of electronic and thermal Free Energies -1239.045907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1100 6.4775 0.0945 7.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2501 -87.9935 -88.9533 12.0384 -6.7058 -0.0750

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