GENERAL INFO

Title: 000028643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22908
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: -685.409288573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 1.2399 -0.5076 1.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6565 -51.3275 -52.8791 0.8916 3.8306 -1.6811

JOB |

Energies

Energy Value Units
SCF Done: -685.409251471 Eh
Zero-point correction 0.128571 Eh
Thermal correction to Energy 0.137491 Eh
Thermal correction to Enthalpy 0.138435 Eh
Thermal correction to Gibbs Free Energy 0.094033 Eh
Sum of electronic and zero-point Energies -685.280681 Eh
Sum of electronic and thermal Energies -685.271761 Eh
Sum of electronic and thermal Enthalpies -685.270816 Eh
Sum of electronic and thermal Free Energies -685.315219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 -0.1837 1.3344 1.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4979 -54.3870 -50.1756 -2.9534 -1.8411 0.5801

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