GENERAL INFO

Title: 000032476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3 S 2
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: -1538.13724385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9658 1.4026 0.6608 4.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5617 -129.9869 -118.7952 -9.8369 -4.5531 7.9134

JOB |

Energies

Energy Value Units
SCF Done: -1538.13724960 Eh
Zero-point correction 0.186688 Eh
Thermal correction to Energy 0.202686 Eh
Thermal correction to Enthalpy 0.203630 Eh
Thermal correction to Gibbs Free Energy 0.142258 Eh
Sum of electronic and zero-point Energies -1537.950562 Eh
Sum of electronic and thermal Energies -1537.934563 Eh
Sum of electronic and thermal Enthalpies -1537.933619 Eh
Sum of electronic and thermal Free Energies -1537.994991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9596 1.4022 -0.6985 4.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9774 -130.4480 -118.4471 10.1795 -5.0787 -7.6025

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