GENERAL INFO

Title: 000046677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1486.26727639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1783 0.5432 0.5375 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1560 -147.2210 -163.4963 -14.4676 0.4289 1.7658

JOB |

Energies

Energy Value Units
SCF Done: -1486.26714492 Eh
Zero-point correction 0.304462 Eh
Thermal correction to Energy 0.325313 Eh
Thermal correction to Enthalpy 0.326258 Eh
Thermal correction to Gibbs Free Energy 0.253104 Eh
Sum of electronic and zero-point Energies -1485.962682 Eh
Sum of electronic and thermal Energies -1485.941832 Eh
Sum of electronic and thermal Enthalpies -1485.940887 Eh
Sum of electronic and thermal Free Energies -1486.014041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1809 -0.5319 -0.5284 4.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1039 -146.5233 -163.5933 14.3075 -2.2842 -0.0025

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