GENERAL INFO

Title: 000073823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -1158.30182919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5171 1.2676 -0.4077 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9317 -88.7056 -71.3859 0.6933 -0.8410 -1.1340

JOB |

Energies

Energy Value Units
SCF Done: -1158.30185020 Eh
Zero-point correction 0.120698 Eh
Thermal correction to Energy 0.131009 Eh
Thermal correction to Enthalpy 0.131953 Eh
Thermal correction to Gibbs Free Energy 0.083141 Eh
Sum of electronic and zero-point Energies -1158.181152 Eh
Sum of electronic and thermal Energies -1158.170841 Eh
Sum of electronic and thermal Enthalpies -1158.169897 Eh
Sum of electronic and thermal Free Energies -1158.218709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 -1.3515 0.2992 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6908 -86.8683 -71.6647 -4.0332 0.0528 -2.3313

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