GENERAL INFO

Title: 000231091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140361
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: -1310.61548490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1033 -2.2311 -1.0770 5.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7610 -119.8056 -130.5473 3.4732 -9.5343 -9.1719

JOB |

Energies

Energy Value Units
SCF Done: -1310.61554088 Eh
Zero-point correction 0.238186 Eh
Thermal correction to Energy 0.257053 Eh
Thermal correction to Enthalpy 0.257997 Eh
Thermal correction to Gibbs Free Energy 0.188890 Eh
Sum of electronic and zero-point Energies -1310.377355 Eh
Sum of electronic and thermal Energies -1310.358488 Eh
Sum of electronic and thermal Enthalpies -1310.357544 Eh
Sum of electronic and thermal Free Energies -1310.426651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0632 -2.1848 1.3322 5.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1102 -117.0548 -132.5595 -5.2255 -8.0113 7.3423

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