GENERAL INFO

Title: 000117279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 5 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: -1522.26019584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2605 3.3934 0.4810 4.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1978 -160.5268 -148.5518 46.2167 2.4515 -0.3789

JOB |

Energies

Energy Value Units
SCF Done: -1522.26029819 Eh
Zero-point correction 0.294357 Eh
Thermal correction to Energy 0.315267 Eh
Thermal correction to Enthalpy 0.316211 Eh
Thermal correction to Gibbs Free Energy 0.243971 Eh
Sum of electronic and zero-point Energies -1521.965942 Eh
Sum of electronic and thermal Energies -1521.945031 Eh
Sum of electronic and thermal Enthalpies -1521.944087 Eh
Sum of electronic and thermal Free Energies -1522.016328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5153 3.2062 -0.4983 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0500 -153.4895 -148.4801 -42.7892 2.4015 -0.2250

Report data Creative Commons License
This HTML file Creative Commons License