GENERAL INFO

Title: 000055300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 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: -1420.16638269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3232 -0.3577 -0.3094 0.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8805 -165.4147 -162.1618 -1.7009 2.3046 3.7012

JOB |

Energies

Energy Value Units
SCF Done: -1420.16630709 Eh
Zero-point correction 0.448667 Eh
Thermal correction to Energy 0.472953 Eh
Thermal correction to Enthalpy 0.473897 Eh
Thermal correction to Gibbs Free Energy 0.392721 Eh
Sum of electronic and zero-point Energies -1419.717641 Eh
Sum of electronic and thermal Energies -1419.693354 Eh
Sum of electronic and thermal Enthalpies -1419.692410 Eh
Sum of electronic and thermal Free Energies -1419.773586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3195 -0.3895 -0.2722 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7050 -164.6879 -162.8681 -1.1886 2.4364 4.0266

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