GENERAL INFO

Title: 000140274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -723.434487641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 1.7543 1.8850 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5145 -54.0404 -55.7404 -11.0225 0.2593 0.2041

JOB |

Energies

Energy Value Units
SCF Done: -723.434485371 Eh
Zero-point correction 0.135075 Eh
Thermal correction to Energy 0.145269 Eh
Thermal correction to Enthalpy 0.146213 Eh
Thermal correction to Gibbs Free Energy 0.096080 Eh
Sum of electronic and zero-point Energies -723.299411 Eh
Sum of electronic and thermal Energies -723.289217 Eh
Sum of electronic and thermal Enthalpies -723.288273 Eh
Sum of electronic and thermal Free Energies -723.338405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9159 1.6429 1.3750 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1270 -49.9279 -55.9300 -7.0561 3.3074 0.0943

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