GENERAL INFO

Title: 000112870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 3 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: -1447.01185457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2906 -0.9443 -0.6133 3.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5777 -152.3322 -145.9098 6.9931 4.3887 2.8840

JOB |

Energies

Energy Value Units
SCF Done: -1447.01177010 Eh
Zero-point correction 0.276511 Eh
Thermal correction to Energy 0.296865 Eh
Thermal correction to Enthalpy 0.297809 Eh
Thermal correction to Gibbs Free Energy 0.225359 Eh
Sum of electronic and zero-point Energies -1446.735260 Eh
Sum of electronic and thermal Energies -1446.714905 Eh
Sum of electronic and thermal Enthalpies -1446.713961 Eh
Sum of electronic and thermal Free Energies -1446.786411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3335 -0.9545 0.2714 3.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5910 -147.4962 -149.5591 -9.1486 -0.6860 -3.9707

Report data Creative Commons License
This HTML file Creative Commons License