GENERAL INFO

Title: 000115368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 4 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: -1660.23037984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1700 3.1189 -0.9571 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1856 -201.5742 -184.8743 19.0151 9.7436 2.2404

JOB |

Energies

Energy Value Units
SCF Done: -1660.23019735 Eh
Zero-point correction 0.498753 Eh
Thermal correction to Energy 0.525620 Eh
Thermal correction to Enthalpy 0.526564 Eh
Thermal correction to Gibbs Free Energy 0.438276 Eh
Sum of electronic and zero-point Energies -1659.731444 Eh
Sum of electronic and thermal Energies -1659.704577 Eh
Sum of electronic and thermal Enthalpies -1659.703633 Eh
Sum of electronic and thermal Free Energies -1659.791922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2117 2.8771 1.4507 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7748 -199.2585 -186.2373 -20.1570 6.2515 -4.7012

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