GENERAL INFO

Title: 000056113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 4 O 4 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: -1620.06577513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 -1.3058 2.5194 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3027 -151.1224 -177.0851 26.4967 31.4465 0.6757

JOB |

Energies

Energy Value Units
SCF Done: -1620.06575434 Eh
Zero-point correction 0.468279 Eh
Thermal correction to Energy 0.499453 Eh
Thermal correction to Enthalpy 0.500398 Eh
Thermal correction to Gibbs Free Energy 0.400800 Eh
Sum of electronic and zero-point Energies -1619.597475 Eh
Sum of electronic and thermal Energies -1619.566301 Eh
Sum of electronic and thermal Enthalpies -1619.565357 Eh
Sum of electronic and thermal Free Energies -1619.664955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 1.1168 -2.6097 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6411 -146.9155 -175.8970 -28.4962 -29.4839 2.9044

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