GENERAL INFO

Title: 000137416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 S 1
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: -822.437133338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0280 -3.0726 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4250 -76.4340 -81.3444 -0.0046 0.0010 0.0464

JOB |

Energies

Energy Value Units
SCF Done: -822.437133264 Eh
Zero-point correction 0.246547 Eh
Thermal correction to Energy 0.262195 Eh
Thermal correction to Enthalpy 0.263140 Eh
Thermal correction to Gibbs Free Energy 0.202741 Eh
Sum of electronic and zero-point Energies -822.190586 Eh
Sum of electronic and thermal Energies -822.174938 Eh
Sum of electronic and thermal Enthalpies -822.173994 Eh
Sum of electronic and thermal Free Energies -822.234392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 3.0727 0.0099 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4250 -81.8289 -76.4336 0.0004 -0.0070 -0.0170

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