GENERAL INFO

Title: 000261549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO5S2
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: -1765.38815279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4647 -1.7128 7.8483 8.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5366 -146.8281 -156.8733 -2.5681 -3.2845 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -1765.38808597 Eh
Zero-point correction 0.222417 Eh
Thermal correction to Energy 0.243572 Eh
Thermal correction to Enthalpy 0.244516 Eh
Thermal correction to Gibbs Free Energy 0.171190 Eh
Sum of electronic and zero-point Energies -1765.165669 Eh
Sum of electronic and thermal Energies -1765.144514 Eh
Sum of electronic and thermal Enthalpies -1765.143570 Eh
Sum of electronic and thermal Free Energies -1765.216896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 6.7699 4.6312 8.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0488 -151.2620 -148.1760 4.9324 -3.3259 -2.7035

Report data Creative Commons License
This HTML file Creative Commons License