GENERAL INFO

Title: 000237774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NOS
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: -723.416110087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -0.3083 -0.1713 1.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9463 -52.4231 -55.2287 -2.4381 1.5309 0.2985

JOB |

Energies

Energy Value Units
SCF Done: -723.416133647 Eh
Zero-point correction 0.136741 Eh
Thermal correction to Energy 0.144943 Eh
Thermal correction to Enthalpy 0.145887 Eh
Thermal correction to Gibbs Free Energy 0.103778 Eh
Sum of electronic and zero-point Energies -723.279393 Eh
Sum of electronic and thermal Energies -723.271190 Eh
Sum of electronic and thermal Enthalpies -723.270246 Eh
Sum of electronic and thermal Free Energies -723.312356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9931 0.2683 -0.1591 1.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5743 -52.1802 -55.2627 -2.0220 -1.6394 -0.2013

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