GENERAL INFO

Title: 000005243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 8 S 2
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: -2145.39889709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1947 10.1448 2.8893 10.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8566 -177.4262 -170.9423 12.3560 -3.1288 -3.1503

JOB |

Energies

Energy Value Units
SCF Done: -2145.39892018 Eh
Zero-point correction 0.297607 Eh
Thermal correction to Energy 0.327239 Eh
Thermal correction to Enthalpy 0.328183 Eh
Thermal correction to Gibbs Free Energy 0.229545 Eh
Sum of electronic and zero-point Energies -2145.101313 Eh
Sum of electronic and thermal Energies -2145.071682 Eh
Sum of electronic and thermal Enthalpies -2145.070737 Eh
Sum of electronic and thermal Free Energies -2145.169375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7956 10.1876 3.0123 10.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6333 -169.4026 -170.7402 9.7977 -2.9525 -1.7731

Report data Creative Commons License
This HTML file Creative Commons License