GENERAL INFO

Title: 000224942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S
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: -1200.01772618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2660 2.6557 6.5335 7.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1958 -110.5279 -133.0598 6.3340 -16.5207 -9.3903

JOB |

Energies

Energy Value Units
SCF Done: -1200.01772785 Eh
Zero-point correction 0.287672 Eh
Thermal correction to Energy 0.306604 Eh
Thermal correction to Enthalpy 0.307548 Eh
Thermal correction to Gibbs Free Energy 0.238398 Eh
Sum of electronic and zero-point Energies -1199.730056 Eh
Sum of electronic and thermal Energies -1199.711124 Eh
Sum of electronic and thermal Enthalpies -1199.710180 Eh
Sum of electronic and thermal Free Energies -1199.779329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2123 6.4292 1.7949 7.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2126 -128.0455 -110.5980 -11.5471 -14.5183 -5.2034

Report data Creative Commons License
This HTML file Creative Commons License