GENERAL INFO

Title: 000035705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1125.97100116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1216 0.5448 -0.0336 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2631 -74.1990 -80.2943 0.9733 1.6684 1.1615

JOB |

Energies

Energy Value Units
SCF Done: -1125.97098125 Eh
Zero-point correction 0.212480 Eh
Thermal correction to Energy 0.224932 Eh
Thermal correction to Enthalpy 0.225876 Eh
Thermal correction to Gibbs Free Energy 0.172592 Eh
Sum of electronic and zero-point Energies -1125.758501 Eh
Sum of electronic and thermal Energies -1125.746050 Eh
Sum of electronic and thermal Enthalpies -1125.745105 Eh
Sum of electronic and thermal Free Energies -1125.798389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1462 0.3029 0.0235 4.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3957 -74.2171 -80.2297 -0.2244 1.4594 1.4935

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