GENERAL INFO

Title: 000215906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27N3OS
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: -1604.69280874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 0.8688 -1.8937 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9456 -175.1158 -178.5996 -6.1427 4.9337 -8.1970

JOB |

Energies

Energy Value Units
SCF Done: -1604.69282088 Eh
Zero-point correction 0.463073 Eh
Thermal correction to Energy 0.491146 Eh
Thermal correction to Enthalpy 0.492091 Eh
Thermal correction to Gibbs Free Energy 0.399622 Eh
Sum of electronic and zero-point Energies -1604.229748 Eh
Sum of electronic and thermal Energies -1604.201674 Eh
Sum of electronic and thermal Enthalpies -1604.200730 Eh
Sum of electronic and thermal Free Energies -1604.293199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3972 -1.8259 0.9513 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5915 -167.1283 -185.4188 6.1282 0.1759 0.5965

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