GENERAL INFO

Title: 000070477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 S 1
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: -569.785117867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4128 1.1180 1.0212 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8032 -36.7732 -35.2261 0.7234 -3.2105 1.2738

JOB |

Energies

Energy Value Units
SCF Done: -569.785131397 Eh
Zero-point correction 0.071963 Eh
Thermal correction to Energy 0.078276 Eh
Thermal correction to Enthalpy 0.079220 Eh
Thermal correction to Gibbs Free Energy 0.041742 Eh
Sum of electronic and zero-point Energies -569.713168 Eh
Sum of electronic and thermal Energies -569.706855 Eh
Sum of electronic and thermal Enthalpies -569.705911 Eh
Sum of electronic and thermal Free Energies -569.743390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4416 1.1397 0.9240 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9797 -36.6025 -35.4613 0.9103 -2.7361 1.2826

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