GENERAL INFO

Title: 000056294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 8 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: -1750.21040633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 -0.1322 2.7075 2.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0784 -177.3093 -170.6495 -22.5977 -2.8218 1.6003

JOB |

Energies

Energy Value Units
SCF Done: -1750.21047185 Eh
Zero-point correction 0.347936 Eh
Thermal correction to Energy 0.376797 Eh
Thermal correction to Enthalpy 0.377741 Eh
Thermal correction to Gibbs Free Energy 0.282961 Eh
Sum of electronic and zero-point Energies -1749.862536 Eh
Sum of electronic and thermal Energies -1749.833675 Eh
Sum of electronic and thermal Enthalpies -1749.832731 Eh
Sum of electronic and thermal Free Energies -1749.927511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8128 1.7917 -2.0053 2.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4772 -174.5346 -171.1065 17.0270 16.6548 -1.9624

Report data Creative Commons License
This HTML file Creative Commons License