GENERAL INFO

Title: 000047838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1679.70833049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 5.2252 -1.1576 5.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4787 -206.0628 -182.6379 -39.2408 9.6156 13.3344

JOB |

Energies

Energy Value Units
SCF Done: -1679.70825635 Eh
Zero-point correction 0.463398 Eh
Thermal correction to Energy 0.493578 Eh
Thermal correction to Enthalpy 0.494522 Eh
Thermal correction to Gibbs Free Energy 0.396856 Eh
Sum of electronic and zero-point Energies -1679.244858 Eh
Sum of electronic and thermal Energies -1679.214679 Eh
Sum of electronic and thermal Enthalpies -1679.213734 Eh
Sum of electronic and thermal Free Energies -1679.311401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7097 4.8311 -1.6292 5.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6580 -194.7241 -185.5420 -33.0980 14.2612 14.1185

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