GENERAL INFO

Title: 000189043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2 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: -798.524962095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0727 4.6095 3.8619 10.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9758 -58.1365 -61.7090 -6.2526 -7.3960 -3.7258

JOB |

Energies

Energy Value Units
SCF Done: -798.524951367 Eh
Zero-point correction 0.137883 Eh
Thermal correction to Energy 0.147550 Eh
Thermal correction to Enthalpy 0.148494 Eh
Thermal correction to Gibbs Free Energy 0.102965 Eh
Sum of electronic and zero-point Energies -798.387068 Eh
Sum of electronic and thermal Energies -798.377402 Eh
Sum of electronic and thermal Enthalpies -798.376457 Eh
Sum of electronic and thermal Free Energies -798.421986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5183 -5.2768 0.1802 10.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2328 -58.9478 -57.1880 -9.8272 1.6418 0.8669

Report data Creative Commons License
This HTML file Creative Commons License