GENERAL INFO

Title: 000161382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101696
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: -1231.21119826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3556 2.3017 1.9271 10.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5428 -113.7337 -106.3985 13.1819 -6.2400 9.1536

JOB |

Energies

Energy Value Units
SCF Done: -1231.21126354 Eh
Zero-point correction 0.175396 Eh
Thermal correction to Energy 0.191470 Eh
Thermal correction to Enthalpy 0.192414 Eh
Thermal correction to Gibbs Free Energy 0.129843 Eh
Sum of electronic and zero-point Energies -1231.035868 Eh
Sum of electronic and thermal Energies -1231.019793 Eh
Sum of electronic and thermal Enthalpies -1231.018849 Eh
Sum of electronic and thermal Free Energies -1231.081421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5785 0.9036 1.8795 10.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3341 -105.3790 -110.8823 7.7279 -8.0731 7.6171

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