GENERAL INFO

Title: 000230700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3S
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: -1310.64647784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8683 -5.9500 -0.7979 6.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1239 -136.6479 -131.0320 -7.1453 -4.1847 -3.6078

JOB |

Energies

Energy Value Units
SCF Done: -1310.64648735 Eh
Zero-point correction 0.237514 Eh
Thermal correction to Energy 0.256340 Eh
Thermal correction to Enthalpy 0.257284 Eh
Thermal correction to Gibbs Free Energy 0.188096 Eh
Sum of electronic and zero-point Energies -1310.408973 Eh
Sum of electronic and thermal Energies -1310.390148 Eh
Sum of electronic and thermal Enthalpies -1310.389204 Eh
Sum of electronic and thermal Free Energies -1310.458391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0636 -5.2702 -2.7373 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3743 -132.8795 -133.8714 -3.3755 -6.1963 -4.5898

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