GENERAL INFO

Title: 000012704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10618
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: -1086.75482352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 -2.5770 -0.1606 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4688 -74.7055 -72.0656 0.7623 1.9357 0.2832

JOB |

Energies

Energy Value Units
SCF Done: -1086.75477153 Eh
Zero-point correction 0.182804 Eh
Thermal correction to Energy 0.195095 Eh
Thermal correction to Enthalpy 0.196039 Eh
Thermal correction to Gibbs Free Energy 0.143744 Eh
Sum of electronic and zero-point Energies -1086.571967 Eh
Sum of electronic and thermal Energies -1086.559677 Eh
Sum of electronic and thermal Enthalpies -1086.558733 Eh
Sum of electronic and thermal Free Energies -1086.611028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1213 2.4650 0.7227 3.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2124 -74.4531 -72.8734 -0.4045 -1.0527 -0.8701

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