GENERAL INFO

Title: 000100435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -646.156838762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1234 3.4471 1.2807 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5467 -43.8677 -45.4544 2.0116 3.9845 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -646.156805012 Eh
Zero-point correction 0.100420 Eh
Thermal correction to Energy 0.108509 Eh
Thermal correction to Enthalpy 0.109454 Eh
Thermal correction to Gibbs Free Energy 0.067382 Eh
Sum of electronic and zero-point Energies -646.056385 Eh
Sum of electronic and thermal Energies -646.048296 Eh
Sum of electronic and thermal Enthalpies -646.047351 Eh
Sum of electronic and thermal Free Energies -646.089423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 -2.2623 2.8950 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0762 -45.2258 -44.8472 -5.8389 0.6252 1.3608

Report data Creative Commons License
This HTML file Creative Commons License