GENERAL INFO

Title: 000191308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 2 S 3
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: -2184.92735878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8936 -0.5529 -4.1041 6.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5950 -161.2562 -158.1377 4.9239 -15.3890 -5.0537

JOB |

Energies

Energy Value Units
SCF Done: -2184.92733372 Eh
Zero-point correction 0.283211 Eh
Thermal correction to Energy 0.306585 Eh
Thermal correction to Enthalpy 0.307530 Eh
Thermal correction to Gibbs Free Energy 0.227146 Eh
Sum of electronic and zero-point Energies -2184.644122 Eh
Sum of electronic and thermal Energies -2184.620748 Eh
Sum of electronic and thermal Enthalpies -2184.619804 Eh
Sum of electronic and thermal Free Energies -2184.700188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7178 1.1320 -4.1908 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4536 -159.0555 -159.8280 -8.7638 12.3177 8.3764

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