GENERAL INFO

Title: 000134213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 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: -685.430315426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9127 -2.3281 -0.7584 3.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9401 -47.7905 -52.3326 -6.9221 4.6909 1.5715

JOB |

Energies

Energy Value Units
SCF Done: -685.430285949 Eh
Zero-point correction 0.129357 Eh
Thermal correction to Energy 0.138564 Eh
Thermal correction to Enthalpy 0.139508 Eh
Thermal correction to Gibbs Free Energy 0.094316 Eh
Sum of electronic and zero-point Energies -685.300929 Eh
Sum of electronic and thermal Energies -685.291722 Eh
Sum of electronic and thermal Enthalpies -685.290778 Eh
Sum of electronic and thermal Free Energies -685.335970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1893 -1.6144 1.3045 3.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0315 -45.1869 -51.4642 6.6182 3.5268 -0.0036

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