GENERAL INFO

Title: 000151527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 3 S 2
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: -1861.93515333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2856 -5.8867 2.5874 8.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5649 -163.6428 -180.8533 1.4638 -29.2745 -8.1097

JOB |

Energies

Energy Value Units
SCF Done: -1861.93513366 Eh
Zero-point correction 0.282522 Eh
Thermal correction to Energy 0.305203 Eh
Thermal correction to Enthalpy 0.306147 Eh
Thermal correction to Gibbs Free Energy 0.227162 Eh
Sum of electronic and zero-point Energies -1861.652612 Eh
Sum of electronic and thermal Energies -1861.629931 Eh
Sum of electronic and thermal Enthalpies -1861.628987 Eh
Sum of electronic and thermal Free Energies -1861.707972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4314 -3.6637 5.1354 8.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0318 -176.1617 -168.9518 -12.9451 -26.7877 -10.9234

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