GENERAL INFO

Title: 000124861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1383.62125721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7200 3.6649 -0.3551 3.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2741 -127.1275 -135.4425 -21.4707 0.0539 0.1629

JOB |

Energies

Energy Value Units
SCF Done: -1383.62129839 Eh
Zero-point correction 0.201775 Eh
Thermal correction to Energy 0.219897 Eh
Thermal correction to Enthalpy 0.220841 Eh
Thermal correction to Gibbs Free Energy 0.152273 Eh
Sum of electronic and zero-point Energies -1383.419524 Eh
Sum of electronic and thermal Energies -1383.401401 Eh
Sum of electronic and thermal Enthalpies -1383.400457 Eh
Sum of electronic and thermal Free Energies -1383.469025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0947 3.7358 -0.3361 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1576 -118.8826 -135.4413 -17.7497 -0.1557 0.0616

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