GENERAL INFO

Title: 000153385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -700.192976225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6288 -2.2683 0.5359 6.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9031 -43.4785 -50.5220 -1.7626 0.5149 -0.2296

JOB |

Energies

Energy Value Units
SCF Done: -700.192930403 Eh
Zero-point correction 0.095646 Eh
Thermal correction to Energy 0.103259 Eh
Thermal correction to Enthalpy 0.104203 Eh
Thermal correction to Gibbs Free Energy 0.062456 Eh
Sum of electronic and zero-point Energies -700.097284 Eh
Sum of electronic and thermal Energies -700.089671 Eh
Sum of electronic and thermal Enthalpies -700.088727 Eh
Sum of electronic and thermal Free Energies -700.130474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4218 -2.7735 0.1680 6.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8195 -44.6823 -50.4431 -2.5045 -0.3616 -0.4915

Report data Creative Commons License
This HTML file Creative Commons License