GENERAL INFO

Title: 000201692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 N 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: -1477.84981967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8363 1.4918 -1.2759 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6775 -169.1346 -171.9350 7.4324 1.4374 -3.6901

JOB |

Energies

Energy Value Units
SCF Done: -1477.84972750 Eh
Zero-point correction 0.512226 Eh
Thermal correction to Energy 0.537535 Eh
Thermal correction to Enthalpy 0.538479 Eh
Thermal correction to Gibbs Free Energy 0.454200 Eh
Sum of electronic and zero-point Energies -1477.337501 Eh
Sum of electronic and thermal Energies -1477.312192 Eh
Sum of electronic and thermal Enthalpies -1477.311248 Eh
Sum of electronic and thermal Free Energies -1477.395527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 -1.5402 1.1519 2.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3169 -168.0758 -172.2690 -7.3124 -2.1029 -3.6265

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