GENERAL INFO

Title: 000088649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1192.19785401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2613 -5.4396 -1.3827 7.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3872 -70.6178 -104.4614 -3.4250 -9.7406 -5.2844

JOB |

Energies

Energy Value Units
SCF Done: -1192.19787606 Eh
Zero-point correction 0.156765 Eh
Thermal correction to Energy 0.172281 Eh
Thermal correction to Enthalpy 0.173225 Eh
Thermal correction to Gibbs Free Energy 0.113984 Eh
Sum of electronic and zero-point Energies -1192.041111 Eh
Sum of electronic and thermal Energies -1192.025595 Eh
Sum of electronic and thermal Enthalpies -1192.024651 Eh
Sum of electronic and thermal Free Energies -1192.083892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1914 2.9062 1.6102 8.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3214 -66.9159 -105.2836 1.6870 9.4174 -0.5967

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