GENERAL INFO

Title: 000148821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -607.822787956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7679 0.3926 0.1637 1.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6235 -40.0430 -41.0999 5.9209 0.5519 -0.4293

JOB |

Energies

Energy Value Units
SCF Done: -607.822786574 Eh
Zero-point correction 0.080476 Eh
Thermal correction to Energy 0.086861 Eh
Thermal correction to Enthalpy 0.087805 Eh
Thermal correction to Gibbs Free Energy 0.049597 Eh
Sum of electronic and zero-point Energies -607.742310 Eh
Sum of electronic and thermal Energies -607.735926 Eh
Sum of electronic and thermal Enthalpies -607.734982 Eh
Sum of electronic and thermal Free Energies -607.773190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7844 -0.3124 -0.1536 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9373 -39.5856 -41.0905 -5.2601 -0.5504 -0.4268

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