GENERAL INFO

Title: 000034005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -647.095267494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3020 -1.3043 0.7481 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0616 -50.1441 -49.5406 -0.5370 1.5831 -0.6681

JOB |

Energies

Energy Value Units
SCF Done: -647.095279401 Eh
Zero-point correction 0.109703 Eh
Thermal correction to Energy 0.116841 Eh
Thermal correction to Enthalpy 0.117785 Eh
Thermal correction to Gibbs Free Energy 0.078095 Eh
Sum of electronic and zero-point Energies -646.985577 Eh
Sum of electronic and thermal Energies -646.978438 Eh
Sum of electronic and thermal Enthalpies -646.977494 Eh
Sum of electronic and thermal Free Energies -647.017185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1923 1.5326 0.4315 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4414 -48.4356 -50.6008 2.1712 -0.0360 -0.2731

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