GENERAL INFO

Title: 000066712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 3 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: -1258.91248674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4868 1.0501 1.7040 4.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3003 -122.1408 -126.4841 15.9526 -12.1451 2.3348

JOB |

Energies

Energy Value Units
SCF Done: -1258.91243506 Eh
Zero-point correction 0.287824 Eh
Thermal correction to Energy 0.307933 Eh
Thermal correction to Enthalpy 0.308877 Eh
Thermal correction to Gibbs Free Energy 0.236130 Eh
Sum of electronic and zero-point Energies -1258.624611 Eh
Sum of electronic and thermal Energies -1258.604502 Eh
Sum of electronic and thermal Enthalpies -1258.603558 Eh
Sum of electronic and thermal Free Energies -1258.676305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2278 1.8343 -1.7007 4.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0618 -118.1749 -127.2543 -11.2242 -13.2584 -0.1144

Report data Creative Commons License
This HTML file Creative Commons License