GENERAL INFO

Title: 000112189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 O 4 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: -1755.18966499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1760 2.2333 -0.7873 10.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9994 -180.9111 -197.8706 -35.1920 -9.3720 -1.3426

JOB |

Energies

Energy Value Units
SCF Done: -1755.18965808 Eh
Zero-point correction 0.481036 Eh
Thermal correction to Energy 0.514206 Eh
Thermal correction to Enthalpy 0.515150 Eh
Thermal correction to Gibbs Free Energy 0.412068 Eh
Sum of electronic and zero-point Energies -1754.708622 Eh
Sum of electronic and thermal Energies -1754.675452 Eh
Sum of electronic and thermal Enthalpies -1754.674508 Eh
Sum of electronic and thermal Free Energies -1754.777590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0616 2.6488 -0.9523 10.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7721 -183.1435 -197.2146 -31.8563 -13.9533 0.4366

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