GENERAL INFO

Title: 000113041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 5 O 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: -1560.64365195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0983 -1.3058 -1.7707 10.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5412 -163.3743 -175.2049 3.1041 8.8407 4.5392

JOB |

Energies

Energy Value Units
SCF Done: -1560.64364635 Eh
Zero-point correction 0.424201 Eh
Thermal correction to Energy 0.452884 Eh
Thermal correction to Enthalpy 0.453828 Eh
Thermal correction to Gibbs Free Energy 0.360412 Eh
Sum of electronic and zero-point Energies -1560.219445 Eh
Sum of electronic and thermal Energies -1560.190763 Eh
Sum of electronic and thermal Enthalpies -1560.189819 Eh
Sum of electronic and thermal Free Energies -1560.283235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0316 2.1258 1.2865 10.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2833 -161.6931 -176.7144 -7.8390 -7.5620 0.3513

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