GENERAL INFO

Title: 000119213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89203
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: -723.451457596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 -0.6964 -0.2694 1.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2774 -56.9026 -57.4098 -0.8483 -0.0512 2.3952

JOB |

Energies

Energy Value Units
SCF Done: -723.451421241 Eh
Zero-point correction 0.134659 Eh
Thermal correction to Energy 0.143363 Eh
Thermal correction to Enthalpy 0.144307 Eh
Thermal correction to Gibbs Free Energy 0.099712 Eh
Sum of electronic and zero-point Energies -723.316763 Eh
Sum of electronic and thermal Energies -723.308059 Eh
Sum of electronic and thermal Enthalpies -723.307115 Eh
Sum of electronic and thermal Free Energies -723.351710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7441 0.7680 -0.3009 1.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0544 -56.7196 -57.5185 -1.0755 0.2668 -2.4783

Report data Creative Commons License
This HTML file Creative Commons License