GENERAL INFO

Title: 000131453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1528.81246669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9592 -1.7493 0.6146 2.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5579 -151.8953 -171.2094 2.3934 -1.3082 4.3206

JOB |

Energies

Energy Value Units
SCF Done: -1528.81244410 Eh
Zero-point correction 0.384072 Eh
Thermal correction to Energy 0.408085 Eh
Thermal correction to Enthalpy 0.409030 Eh
Thermal correction to Gibbs Free Energy 0.327487 Eh
Sum of electronic and zero-point Energies -1528.428373 Eh
Sum of electronic and thermal Energies -1528.404359 Eh
Sum of electronic and thermal Enthalpies -1528.403414 Eh
Sum of electronic and thermal Free Energies -1528.484957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9822 1.7175 0.6659 2.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0002 -152.1231 -171.4911 1.7286 1.0830 -3.8558

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