GENERAL INFO

Title: 000265186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2S2
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: -1711.89385091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -1.5124 0.1084 2.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4531 -140.5200 -155.2987 6.3529 -17.3778 9.0338

JOB |

Energies

Energy Value Units
SCF Done: -1711.89383193 Eh
Zero-point correction 0.287807 Eh
Thermal correction to Energy 0.310555 Eh
Thermal correction to Enthalpy 0.311499 Eh
Thermal correction to Gibbs Free Energy 0.232040 Eh
Sum of electronic and zero-point Energies -1711.606025 Eh
Sum of electronic and thermal Energies -1711.583277 Eh
Sum of electronic and thermal Enthalpies -1711.582333 Eh
Sum of electronic and thermal Free Energies -1711.661792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5559 1.3334 -0.6752 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8608 -136.3945 -162.4417 -6.1043 4.1194 5.9761

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