GENERAL INFO

Title: 000082977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1675.44764704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1479 -2.9493 -2.3508 4.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
22.3792 -148.9034 -173.3769 18.0355 0.5658 19.2158

JOB |

Energies

Energy Value Units
SCF Done: -1675.44761194 Eh
Zero-point correction 0.471329 Eh
Thermal correction to Energy 0.501931 Eh
Thermal correction to Enthalpy 0.502875 Eh
Thermal correction to Gibbs Free Energy 0.405908 Eh
Sum of electronic and zero-point Energies -1674.976283 Eh
Sum of electronic and thermal Energies -1674.945681 Eh
Sum of electronic and thermal Enthalpies -1674.944737 Eh
Sum of electronic and thermal Free Energies -1675.041704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2416 4.2705 1.4341 5.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
20.5439 -136.1466 -182.9085 -23.6419 -0.3082 7.7003

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