GENERAL INFO

Title: 000072900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -1081.02482770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 0.2998 -0.0020 1.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2415 -55.7553 -60.7449 -6.4218 0.0014 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1081.02482363 Eh
Zero-point correction 0.088163 Eh
Thermal correction to Energy 0.096263 Eh
Thermal correction to Enthalpy 0.097207 Eh
Thermal correction to Gibbs Free Energy 0.054612 Eh
Sum of electronic and zero-point Energies -1080.936661 Eh
Sum of electronic and thermal Energies -1080.928561 Eh
Sum of electronic and thermal Enthalpies -1080.927617 Eh
Sum of electronic and thermal Free Energies -1080.970211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5031 -0.2006 0.0015 1.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2411 -56.7516 -60.7449 7.4856 -0.0034 0.0004

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