GENERAL INFO

Title: 000224475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5S
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: -1406.77959538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1004 -4.4766 -2.1634 4.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4091 -147.4217 -139.5181 -0.4840 -7.5202 -2.9877

JOB |

Energies

Energy Value Units
SCF Done: -1406.77948784 Eh
Zero-point correction 0.252546 Eh
Thermal correction to Energy 0.271660 Eh
Thermal correction to Enthalpy 0.272604 Eh
Thermal correction to Gibbs Free Energy 0.203463 Eh
Sum of electronic and zero-point Energies -1406.526942 Eh
Sum of electronic and thermal Energies -1406.507828 Eh
Sum of electronic and thermal Enthalpies -1406.506883 Eh
Sum of electronic and thermal Free Energies -1406.576025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2730 -4.9549 0.3235 4.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7571 -144.6708 -138.7887 -5.5876 -6.4508 1.6367

Report data Creative Commons License
This HTML file Creative Commons License