GENERAL INFO

Title: 000012518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 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: -1086.75450021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.4553 -1.7140 2.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3860 -66.8326 -71.9356 0.0022 0.0012 2.2810

JOB |

Energies

Energy Value Units
SCF Done: -1086.75449476 Eh
Zero-point correction 0.184111 Eh
Thermal correction to Energy 0.195263 Eh
Thermal correction to Enthalpy 0.196207 Eh
Thermal correction to Gibbs Free Energy 0.148098 Eh
Sum of electronic and zero-point Energies -1086.570384 Eh
Sum of electronic and thermal Energies -1086.559232 Eh
Sum of electronic and thermal Enthalpies -1086.558287 Eh
Sum of electronic and thermal Free Energies -1086.606397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5708 1.6082 2.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3871 -66.8141 -71.4533 0.0002 -0.0002 2.3607

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