GENERAL INFO

Title: 000297974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2S
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: -1390.08191025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7305 -2.4288 -0.1229 2.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0743 -181.4554 -126.7257 -27.8245 -1.8285 -1.1473

JOB |

Energies

Energy Value Units
SCF Done: -1390.08192590 Eh
Zero-point correction 0.298493 Eh
Thermal correction to Energy 0.320495 Eh
Thermal correction to Enthalpy 0.321439 Eh
Thermal correction to Gibbs Free Energy 0.245958 Eh
Sum of electronic and zero-point Energies -1389.783433 Eh
Sum of electronic and thermal Energies -1389.761431 Eh
Sum of electronic and thermal Enthalpies -1389.760487 Eh
Sum of electronic and thermal Free Energies -1389.835968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3447 2.7133 -1.1969 2.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8383 -135.3253 -132.4769 -12.5682 17.7183 5.6067

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