GENERAL INFO

Title: 000099786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 4 S 1
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: -1231.23740036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6367 3.6458 1.9271 6.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9476 -104.8631 -111.1979 -9.6084 -5.9296 4.0771

JOB |

Energies

Energy Value Units
SCF Done: -1231.23742741 Eh
Zero-point correction 0.175609 Eh
Thermal correction to Energy 0.190724 Eh
Thermal correction to Enthalpy 0.191668 Eh
Thermal correction to Gibbs Free Energy 0.131825 Eh
Sum of electronic and zero-point Energies -1231.061818 Eh
Sum of electronic and thermal Energies -1231.046703 Eh
Sum of electronic and thermal Enthalpies -1231.045759 Eh
Sum of electronic and thermal Free Energies -1231.105602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2783 -4.4937 0.0810 6.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5551 -106.6839 -113.1831 11.8253 0.0672 -0.1591

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