GENERAL INFO

Title: 000072098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 3 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: -1791.80134359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7169 -1.8368 1.5531 3.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1000 -180.3075 -191.4823 3.7557 -3.3001 0.6135

JOB |

Energies

Energy Value Units
SCF Done: -1791.80137283 Eh
Zero-point correction 0.456075 Eh
Thermal correction to Energy 0.483482 Eh
Thermal correction to Enthalpy 0.484427 Eh
Thermal correction to Gibbs Free Energy 0.394869 Eh
Sum of electronic and zero-point Energies -1791.345298 Eh
Sum of electronic and thermal Energies -1791.317890 Eh
Sum of electronic and thermal Enthalpies -1791.316946 Eh
Sum of electronic and thermal Free Energies -1791.406504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4664 -2.2568 1.4126 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2533 -179.9297 -191.0384 3.4987 -2.9015 1.7216

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