GENERAL INFO

Title: 000296158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186451
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: -1311.79385455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5919 -3.4359 3.2453 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7445 -130.1740 -133.3009 5.1809 17.2925 0.6017

JOB |

Energies

Energy Value Units
SCF Done: -1311.79385931 Eh
Zero-point correction 0.256947 Eh
Thermal correction to Energy 0.277167 Eh
Thermal correction to Enthalpy 0.278111 Eh
Thermal correction to Gibbs Free Energy 0.204463 Eh
Sum of electronic and zero-point Energies -1311.536913 Eh
Sum of electronic and thermal Energies -1311.516692 Eh
Sum of electronic and thermal Enthalpies -1311.515748 Eh
Sum of electronic and thermal Free Energies -1311.589396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5601 -3.9647 2.6171 5.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3703 -130.8669 -132.9699 3.6016 16.5702 1.0374

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