GENERAL INFO

Title: 000127912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1599.91564719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4363 -1.1879 -4.3610 5.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1598 -156.8103 -180.1114 -15.0847 8.1229 -5.0966

JOB |

Energies

Energy Value Units
SCF Done: -1599.91551639 Eh
Zero-point correction 0.459245 Eh
Thermal correction to Energy 0.485946 Eh
Thermal correction to Enthalpy 0.486890 Eh
Thermal correction to Gibbs Free Energy 0.397743 Eh
Sum of electronic and zero-point Energies -1599.456272 Eh
Sum of electronic and thermal Energies -1599.429570 Eh
Sum of electronic and thermal Enthalpies -1599.428626 Eh
Sum of electronic and thermal Free Energies -1599.517774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2592 1.6381 -4.3095 5.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6048 -165.4193 -181.0026 -19.7046 -9.0061 1.1657

Report data Creative Commons License
This HTML file Creative Commons License