GENERAL INFO

Title: 000138451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -1045.10867378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9492 -1.1147 0.0006 6.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9913 -57.2601 -64.7823 -0.7926 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1045.10866906 Eh
Zero-point correction 0.111166 Eh
Thermal correction to Energy 0.119932 Eh
Thermal correction to Enthalpy 0.120876 Eh
Thermal correction to Gibbs Free Energy 0.076742 Eh
Sum of electronic and zero-point Energies -1044.997503 Eh
Sum of electronic and thermal Energies -1044.988737 Eh
Sum of electronic and thermal Enthalpies -1044.987793 Eh
Sum of electronic and thermal Free Energies -1045.031927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8915 -1.3889 0.0006 6.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2132 -56.9958 -64.7823 -1.1978 -0.0004 0.0001

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