GENERAL INFO

Title: 000271424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3S
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: -1276.32861157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1150 -0.7384 1.1161 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4870 -123.0038 -129.2038 6.9278 -0.0335 7.6525

JOB |

Energies

Energy Value Units
SCF Done: -1276.32865299 Eh
Zero-point correction 0.300691 Eh
Thermal correction to Energy 0.321608 Eh
Thermal correction to Enthalpy 0.322552 Eh
Thermal correction to Gibbs Free Energy 0.246839 Eh
Sum of electronic and zero-point Energies -1276.027962 Eh
Sum of electronic and thermal Energies -1276.007045 Eh
Sum of electronic and thermal Enthalpies -1276.006101 Eh
Sum of electronic and thermal Free Energies -1276.081814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0580 -0.9913 1.0763 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0192 -125.4026 -126.1738 7.7663 0.4019 7.7796

Report data Creative Commons License
This HTML file Creative Commons License