GENERAL INFO

Title: 000103046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 4 O 3 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: -1545.08197303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0082 5.3195 -1.4971 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9264 -175.1542 -169.1035 25.5584 6.1502 -0.9406

JOB |

Energies

Energy Value Units
SCF Done: -1545.08172805 Eh
Zero-point correction 0.463204 Eh
Thermal correction to Energy 0.492735 Eh
Thermal correction to Enthalpy 0.493679 Eh
Thermal correction to Gibbs Free Energy 0.395303 Eh
Sum of electronic and zero-point Energies -1544.618524 Eh
Sum of electronic and thermal Energies -1544.588993 Eh
Sum of electronic and thermal Enthalpies -1544.588049 Eh
Sum of electronic and thermal Free Energies -1544.686425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7720 -5.1430 1.4108 5.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9677 -167.0529 -169.0503 -29.4179 -6.3805 -0.7656

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