GENERAL INFO

Title: 000004153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 4 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: -1426.15889854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 5.5696 -5.4917 7.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9570 -138.2906 -134.6182 17.6277 0.6419 1.1898

JOB |

Energies

Energy Value Units
SCF Done: -1426.15887809 Eh
Zero-point correction 0.288862 Eh
Thermal correction to Energy 0.312034 Eh
Thermal correction to Enthalpy 0.312978 Eh
Thermal correction to Gibbs Free Energy 0.232993 Eh
Sum of electronic and zero-point Energies -1425.870016 Eh
Sum of electronic and thermal Energies -1425.846844 Eh
Sum of electronic and thermal Enthalpies -1425.845900 Eh
Sum of electronic and thermal Free Energies -1425.925886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 4.9345 6.0765 7.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8656 -136.6644 -134.5280 -15.9360 -0.7161 -1.0994

Report data Creative Commons License
This HTML file Creative Commons License