GENERAL INFO

Title: 000144710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2 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: -798.562002756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8703 2.7035 3.7113 6.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3469 -57.3441 -60.2316 2.3499 4.7700 0.9230

JOB |

Energies

Energy Value Units
SCF Done: -798.561999427 Eh
Zero-point correction 0.138002 Eh
Thermal correction to Energy 0.149470 Eh
Thermal correction to Enthalpy 0.150414 Eh
Thermal correction to Gibbs Free Energy 0.097630 Eh
Sum of electronic and zero-point Energies -798.423998 Eh
Sum of electronic and thermal Energies -798.412529 Eh
Sum of electronic and thermal Enthalpies -798.411585 Eh
Sum of electronic and thermal Free Energies -798.464369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0090 1.9822 2.1837 6.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7597 -56.0648 -58.5752 -0.4751 1.4736 1.9788

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