GENERAL INFO

Title: 000251354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S2
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: -1711.01727883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2741 -4.5708 2.1846 5.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4883 -157.2980 -130.5609 -25.1533 -18.9139 2.4953

JOB |

Energies

Energy Value Units
SCF Done: -1711.01726934 Eh
Zero-point correction 0.281895 Eh
Thermal correction to Energy 0.304210 Eh
Thermal correction to Enthalpy 0.305154 Eh
Thermal correction to Gibbs Free Energy 0.226434 Eh
Sum of electronic and zero-point Energies -1710.735374 Eh
Sum of electronic and thermal Energies -1710.713060 Eh
Sum of electronic and thermal Enthalpies -1710.712116 Eh
Sum of electronic and thermal Free Energies -1710.790835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 2.0056 4.6599 5.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9979 -141.8526 -146.3772 -32.7113 -4.3611 -12.3457

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