GENERAL INFO

Title: 000005381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1414.62968189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9123 -1.7770 0.4468 3.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0491 -152.5970 -157.0615 24.2046 -2.0063 0.3544

JOB |

Energies

Energy Value Units
SCF Done: -1414.62968816 Eh
Zero-point correction 0.364234 Eh
Thermal correction to Energy 0.388521 Eh
Thermal correction to Enthalpy 0.389465 Eh
Thermal correction to Gibbs Free Energy 0.306814 Eh
Sum of electronic and zero-point Energies -1414.265454 Eh
Sum of electronic and thermal Energies -1414.241168 Eh
Sum of electronic and thermal Enthalpies -1414.240223 Eh
Sum of electronic and thermal Free Energies -1414.322874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8901 1.7826 -0.5548 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7405 -152.5331 -157.0873 -23.8225 3.0066 -0.1185

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