GENERAL INFO

Title: 000223149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O4S
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: -1463.01323799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7443 -6.2232 -5.3653 8.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6718 -149.6733 -152.9394 23.3288 -5.6392 2.8988

JOB |

Energies

Energy Value Units
SCF Done: -1463.01326119 Eh
Zero-point correction 0.274474 Eh
Thermal correction to Energy 0.295269 Eh
Thermal correction to Enthalpy 0.296213 Eh
Thermal correction to Gibbs Free Energy 0.221642 Eh
Sum of electronic and zero-point Energies -1462.738787 Eh
Sum of electronic and thermal Energies -1462.717993 Eh
Sum of electronic and thermal Enthalpies -1462.717048 Eh
Sum of electronic and thermal Free Energies -1462.791619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2779 8.1510 -0.0728 8.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8356 -151.8023 -153.8160 7.7462 19.5256 -3.7083

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