GENERAL INFO

Title: 000029494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22381
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: -1160.69362821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2719 -1.7670 1.1315 3.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4572 -73.9876 -78.2364 -5.9153 -12.3958 -1.3086

JOB |

Energies

Energy Value Units
SCF Done: -1160.69360183 Eh
Zero-point correction 0.162663 Eh
Thermal correction to Energy 0.176016 Eh
Thermal correction to Enthalpy 0.176960 Eh
Thermal correction to Gibbs Free Energy 0.120281 Eh
Sum of electronic and zero-point Energies -1160.530939 Eh
Sum of electronic and thermal Energies -1160.517586 Eh
Sum of electronic and thermal Enthalpies -1160.516642 Eh
Sum of electronic and thermal Free Energies -1160.573321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3946 -0.9366 -1.7175 3.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6366 -78.2735 -80.2011 4.3542 -9.6282 3.5053

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