GENERAL INFO

Title: 000005350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1160.61112726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3990 7.6533 0.6130 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2602 -82.8674 -75.1081 1.3859 5.8484 0.3317

JOB |

Energies

Energy Value Units
SCF Done: -1160.61109238 Eh
Zero-point correction 0.162104 Eh
Thermal correction to Energy 0.175600 Eh
Thermal correction to Enthalpy 0.176545 Eh
Thermal correction to Gibbs Free Energy 0.117334 Eh
Sum of electronic and zero-point Energies -1160.448989 Eh
Sum of electronic and thermal Energies -1160.435492 Eh
Sum of electronic and thermal Enthalpies -1160.434548 Eh
Sum of electronic and thermal Free Energies -1160.493758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5041 7.0051 1.0713 8.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1310 -77.8477 -74.4748 -3.3003 5.3444 -2.4412

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