GENERAL INFO

Title: 000106108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 6 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: -1839.67259562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8226 -1.8073 3.6141 12.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3474 -206.1984 -202.7129 48.9227 -20.1833 -0.7871

JOB |

Energies

Energy Value Units
SCF Done: -1839.67262485 Eh
Zero-point correction 0.410589 Eh
Thermal correction to Energy 0.442802 Eh
Thermal correction to Enthalpy 0.443746 Eh
Thermal correction to Gibbs Free Energy 0.340435 Eh
Sum of electronic and zero-point Energies -1839.262036 Eh
Sum of electronic and thermal Energies -1839.229823 Eh
Sum of electronic and thermal Enthalpies -1839.228879 Eh
Sum of electronic and thermal Free Energies -1839.332190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8211 -3.5526 1.9432 12.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5298 -204.6643 -204.5835 53.1950 11.5764 -3.5796

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