GENERAL INFO

Title: 000248707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2S
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: -1314.06594201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 -6.1272 0.4226 6.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9648 -141.6307 -140.5385 18.5914 7.7630 -1.4660

JOB |

Energies

Energy Value Units
SCF Done: -1314.06594046 Eh
Zero-point correction 0.289866 Eh
Thermal correction to Energy 0.310571 Eh
Thermal correction to Enthalpy 0.311515 Eh
Thermal correction to Gibbs Free Energy 0.237370 Eh
Sum of electronic and zero-point Energies -1313.776074 Eh
Sum of electronic and thermal Energies -1313.755369 Eh
Sum of electronic and thermal Enthalpies -1313.754425 Eh
Sum of electronic and thermal Free Energies -1313.828570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2947 -6.1687 -0.3327 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4760 -142.0357 -140.2100 -17.9359 8.6435 1.6035

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