GENERAL INFO

Title: 000135527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1640.44571522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4897 -6.3405 5.4059 9.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2436 -168.0574 -199.7935 8.0602 -16.7507 6.6094

JOB |

Energies

Energy Value Units
SCF Done: -1640.44565455 Eh
Zero-point correction 0.436428 Eh
Thermal correction to Energy 0.463711 Eh
Thermal correction to Enthalpy 0.464655 Eh
Thermal correction to Gibbs Free Energy 0.375620 Eh
Sum of electronic and zero-point Energies -1640.009226 Eh
Sum of electronic and thermal Energies -1639.981944 Eh
Sum of electronic and thermal Enthalpies -1639.981000 Eh
Sum of electronic and thermal Free Energies -1640.070035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3324 -7.1547 -4.3948 9.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9491 -171.1807 -195.3001 -9.0596 -14.6947 -10.5662

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