GENERAL INFO

Title: 000297276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2S
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: -1360.09981200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 1.0494 1.4484 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1346 -146.9946 -156.2511 -0.1220 3.1855 1.9095

JOB |

Energies

Energy Value Units
SCF Done: -1360.09974197 Eh
Zero-point correction 0.430122 Eh
Thermal correction to Energy 0.451409 Eh
Thermal correction to Enthalpy 0.452353 Eh
Thermal correction to Gibbs Free Energy 0.379504 Eh
Sum of electronic and zero-point Energies -1359.669620 Eh
Sum of electronic and thermal Energies -1359.648333 Eh
Sum of electronic and thermal Enthalpies -1359.647389 Eh
Sum of electronic and thermal Free Energies -1359.720238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9571 -1.0826 -1.3149 2.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1001 -146.7751 -156.3798 -0.4572 -3.3254 0.9585

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