GENERAL INFO

Title: 000286915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO7S
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: -1517.79084525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9707 -5.1127 -2.9164 5.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7105 -142.9058 -148.7182 -12.3360 1.5407 6.5359

JOB |

Energies

Energy Value Units
SCF Done: -1517.79079157 Eh
Zero-point correction 0.229485 Eh
Thermal correction to Energy 0.251794 Eh
Thermal correction to Enthalpy 0.252738 Eh
Thermal correction to Gibbs Free Energy 0.172089 Eh
Sum of electronic and zero-point Energies -1517.561307 Eh
Sum of electronic and thermal Energies -1517.538998 Eh
Sum of electronic and thermal Enthalpies -1517.538054 Eh
Sum of electronic and thermal Free Energies -1517.618703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 -4.6847 -3.5686 5.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0396 -144.8027 -146.4123 -12.9520 0.5716 6.9918

Report data Creative Commons License
This HTML file Creative Commons License