GENERAL INFO

Title: 000270027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3S
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: -1311.81186331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1786 0.9627 0.8385 4.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9619 -113.4733 -142.4248 -7.6499 -11.7164 5.5596

JOB |

Energies

Energy Value Units
SCF Done: -1311.81178500 Eh
Zero-point correction 0.259975 Eh
Thermal correction to Energy 0.279545 Eh
Thermal correction to Enthalpy 0.280489 Eh
Thermal correction to Gibbs Free Energy 0.209868 Eh
Sum of electronic and zero-point Energies -1311.551810 Eh
Sum of electronic and thermal Energies -1311.532240 Eh
Sum of electronic and thermal Enthalpies -1311.531296 Eh
Sum of electronic and thermal Free Energies -1311.601917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2326 0.7595 0.7770 4.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9527 -118.5769 -139.4382 -4.0826 -11.4517 11.7123

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