GENERAL INFO

Title: 000083523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 2 S 1
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: -1371.87561453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3319 -3.3821 -0.4126 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9704 -136.9170 -142.9281 -15.4014 -3.6145 1.9934

JOB |

Energies

Energy Value Units
SCF Done: -1371.87556301 Eh
Zero-point correction 0.273506 Eh
Thermal correction to Energy 0.292479 Eh
Thermal correction to Enthalpy 0.293423 Eh
Thermal correction to Gibbs Free Energy 0.224153 Eh
Sum of electronic and zero-point Energies -1371.602057 Eh
Sum of electronic and thermal Energies -1371.583084 Eh
Sum of electronic and thermal Enthalpies -1371.582140 Eh
Sum of electronic and thermal Free Energies -1371.651410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3329 3.4064 0.0188 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1323 -136.0790 -143.3990 -15.6686 0.1737 0.0467

Report data Creative Commons License
This HTML file Creative Commons License