GENERAL INFO

Title: 000062874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1415.36566961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5419 -0.2201 -0.7515 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6839 -152.1006 -165.9251 3.2737 4.9699 2.2236

JOB |

Energies

Energy Value Units
SCF Done: -1415.36575169 Eh
Zero-point correction 0.446788 Eh
Thermal correction to Energy 0.469024 Eh
Thermal correction to Enthalpy 0.469968 Eh
Thermal correction to Gibbs Free Energy 0.394867 Eh
Sum of electronic and zero-point Energies -1414.918963 Eh
Sum of electronic and thermal Energies -1414.896728 Eh
Sum of electronic and thermal Enthalpies -1414.895784 Eh
Sum of electronic and thermal Free Energies -1414.970884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4240 -1.0250 0.6200 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1148 -153.6595 -165.9952 -5.6433 3.8566 1.5179

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