GENERAL INFO

Title: 000229825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2S
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: -1236.70321308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7245 -2.4832 -1.2391 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9366 -115.2047 -125.3755 -7.0032 -1.0302 13.8771

JOB |

Energies

Energy Value Units
SCF Done: -1236.70321635 Eh
Zero-point correction 0.254698 Eh
Thermal correction to Energy 0.274146 Eh
Thermal correction to Enthalpy 0.275090 Eh
Thermal correction to Gibbs Free Energy 0.203639 Eh
Sum of electronic and zero-point Energies -1236.448518 Eh
Sum of electronic and thermal Energies -1236.429070 Eh
Sum of electronic and thermal Enthalpies -1236.428126 Eh
Sum of electronic and thermal Free Energies -1236.499577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7182 2.7736 0.2364 4.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6850 -105.9542 -134.9737 -5.1354 -2.3527 -2.8363

Report data Creative Commons License
This HTML file Creative Commons License