GENERAL INFO

Title: 000010966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6240
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: -569.811620707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2065 -1.6180 -0.0105 4.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5054 -37.1275 -37.3682 -0.4119 0.0034 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -569.811638460 Eh
Zero-point correction 0.075304 Eh
Thermal correction to Energy 0.081691 Eh
Thermal correction to Enthalpy 0.082635 Eh
Thermal correction to Gibbs Free Energy 0.043768 Eh
Sum of electronic and zero-point Energies -569.736335 Eh
Sum of electronic and thermal Energies -569.729948 Eh
Sum of electronic and thermal Enthalpies -569.729004 Eh
Sum of electronic and thermal Free Energies -569.767871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4645 -0.6167 0.0043 4.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8534 -37.0645 -37.3682 0.8342 0.0056 0.0000

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