GENERAL INFO

Title: 000042486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -759.366647541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2318 0.6284 -0.3661 1.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6377 -61.1416 -56.7992 -4.5613 -1.4235 0.2502

JOB |

Energies

Energy Value Units
SCF Done: -759.366620024 Eh
Zero-point correction 0.114047 Eh
Thermal correction to Energy 0.122048 Eh
Thermal correction to Enthalpy 0.122993 Eh
Thermal correction to Gibbs Free Energy 0.080841 Eh
Sum of electronic and zero-point Energies -759.252573 Eh
Sum of electronic and thermal Energies -759.244572 Eh
Sum of electronic and thermal Enthalpies -759.243627 Eh
Sum of electronic and thermal Free Energies -759.285779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -0.7613 -0.3083 1.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5121 -60.1912 -56.9686 -5.7675 1.8024 0.3248

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