GENERAL INFO

Title: 000170162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1159.53037995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 -1.5012 -0.2831 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4502 -89.0623 -73.3643 -5.5656 -0.7847 1.4066

JOB |

Energies

Energy Value Units
SCF Done: -1159.53033184 Eh
Zero-point correction 0.144105 Eh
Thermal correction to Energy 0.154956 Eh
Thermal correction to Enthalpy 0.155900 Eh
Thermal correction to Gibbs Free Energy 0.106210 Eh
Sum of electronic and zero-point Energies -1159.386227 Eh
Sum of electronic and thermal Energies -1159.375376 Eh
Sum of electronic and thermal Enthalpies -1159.374432 Eh
Sum of electronic and thermal Free Energies -1159.424122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1798 -1.4924 0.2747 1.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8147 -86.7056 -73.4314 7.5740 -0.3644 -1.4454

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