GENERAL INFO

Title: 000083868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55151
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: -723.473388015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8625 -1.6159 1.2982 2.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0226 -54.5347 -55.7269 -11.5546 -1.0866 -0.3353

JOB |

Energies

Energy Value Units
SCF Done: -723.473375053 Eh
Zero-point correction 0.137245 Eh
Thermal correction to Energy 0.145767 Eh
Thermal correction to Enthalpy 0.146711 Eh
Thermal correction to Gibbs Free Energy 0.103305 Eh
Sum of electronic and zero-point Energies -723.336130 Eh
Sum of electronic and thermal Energies -723.327608 Eh
Sum of electronic and thermal Enthalpies -723.326664 Eh
Sum of electronic and thermal Free Energies -723.370070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9259 -1.4766 1.4157 2.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0753 -53.4174 -55.2561 -11.5004 0.0174 -0.0895

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