GENERAL INFO

Title: 000147884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 N 2 O 3 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: -1231.01187991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5817 1.2325 0.0649 3.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6242 -103.3034 -116.6727 -2.0672 -0.5835 0.4859

JOB |

Energies

Energy Value Units
SCF Done: -1231.01187409 Eh
Zero-point correction 0.162642 Eh
Thermal correction to Energy 0.177585 Eh
Thermal correction to Enthalpy 0.178529 Eh
Thermal correction to Gibbs Free Energy 0.118094 Eh
Sum of electronic and zero-point Energies -1230.849232 Eh
Sum of electronic and thermal Energies -1230.834289 Eh
Sum of electronic and thermal Enthalpies -1230.833345 Eh
Sum of electronic and thermal Free Energies -1230.893780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5607 1.2935 0.0049 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2301 -103.2649 -116.6871 3.6123 0.0141 -0.0082

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