GENERAL INFO

Title: 000186724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 2 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: -1235.63022921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9661 -1.0325 -1.7899 8.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0741 -130.7287 -124.5276 -10.0085 -15.2841 -6.0289

JOB |

Energies

Energy Value Units
SCF Done: -1235.63020781 Eh
Zero-point correction 0.235929 Eh
Thermal correction to Energy 0.253651 Eh
Thermal correction to Enthalpy 0.254595 Eh
Thermal correction to Gibbs Free Energy 0.187326 Eh
Sum of electronic and zero-point Energies -1235.394279 Eh
Sum of electronic and thermal Energies -1235.376557 Eh
Sum of electronic and thermal Enthalpies -1235.375613 Eh
Sum of electronic and thermal Free Energies -1235.442882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9165 1.0158 -2.0071 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2267 -130.1598 -126.1302 -8.7494 15.7875 6.8572

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