GENERAL INFO

Title: 000099803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1567.24773474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9985 1.2018 0.6645 6.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3263 -163.9671 -157.4190 8.4744 -9.3807 -8.9103

JOB |

Energies

Energy Value Units
SCF Done: -1567.24771570 Eh
Zero-point correction 0.415658 Eh
Thermal correction to Energy 0.444192 Eh
Thermal correction to Enthalpy 0.445136 Eh
Thermal correction to Gibbs Free Energy 0.355608 Eh
Sum of electronic and zero-point Energies -1566.832058 Eh
Sum of electronic and thermal Energies -1566.803523 Eh
Sum of electronic and thermal Enthalpies -1566.802579 Eh
Sum of electronic and thermal Free Energies -1566.892107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9289 -1.3147 -0.9926 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8485 -166.5435 -156.8480 -7.9697 12.1388 -6.7734

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