GENERAL INFO

Title: 000193318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 O 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: -701.421230682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9621 1.7485 0.5445 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4926 -49.8389 -50.6046 1.8987 -4.0335 -3.8178

JOB |

Energies

Energy Value Units
SCF Done: -701.421226492 Eh
Zero-point correction 0.116478 Eh
Thermal correction to Energy 0.125654 Eh
Thermal correction to Enthalpy 0.126598 Eh
Thermal correction to Gibbs Free Energy 0.081434 Eh
Sum of electronic and zero-point Energies -701.304749 Eh
Sum of electronic and thermal Energies -701.295573 Eh
Sum of electronic and thermal Enthalpies -701.294629 Eh
Sum of electronic and thermal Free Energies -701.339793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 -1.6308 0.7440 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9292 -54.3899 -46.4216 1.9584 3.7648 -0.3187

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