GENERAL INFO

Title: 000231913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2S
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: -1467.38645942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0918 -9.4073 1.0429 10.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0005 -154.1492 -153.1100 -47.2603 14.7426 9.3816

JOB |

Energies

Energy Value Units
SCF Done: -1467.38647051 Eh
Zero-point correction 0.334570 Eh
Thermal correction to Energy 0.358455 Eh
Thermal correction to Enthalpy 0.359399 Eh
Thermal correction to Gibbs Free Energy 0.277139 Eh
Sum of electronic and zero-point Energies -1467.051900 Eh
Sum of electronic and thermal Energies -1467.028016 Eh
Sum of electronic and thermal Enthalpies -1467.027072 Eh
Sum of electronic and thermal Free Energies -1467.109331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9552 9.4280 -1.3391 10.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5704 -154.6215 -153.5303 43.7853 -15.5334 9.0304

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