GENERAL INFO

Title: 000268895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO3S2
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: -1498.77693584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5085 -4.5458 -1.2455 8.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7345 -118.0243 -109.1502 -3.1176 1.9519 1.2258

JOB |

Energies

Energy Value Units
SCF Done: -1498.77693767 Eh
Zero-point correction 0.157899 Eh
Thermal correction to Energy 0.172108 Eh
Thermal correction to Enthalpy 0.173052 Eh
Thermal correction to Gibbs Free Energy 0.115007 Eh
Sum of electronic and zero-point Energies -1498.619038 Eh
Sum of electronic and thermal Energies -1498.604830 Eh
Sum of electronic and thermal Enthalpies -1498.603885 Eh
Sum of electronic and thermal Free Energies -1498.661931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6002 4.4222 -1.2074 8.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2082 -118.3808 -109.0983 -4.5636 -1.9601 -1.2477

Report data Creative Commons License
This HTML file Creative Commons License