GENERAL INFO

Title: 000053507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 5 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: -1482.51555736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3356 2.5222 -1.4458 10.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5133 -144.9669 -161.0437 0.2358 9.7011 -1.8298

JOB |

Energies

Energy Value Units
SCF Done: -1482.51552915 Eh
Zero-point correction 0.397752 Eh
Thermal correction to Energy 0.423401 Eh
Thermal correction to Enthalpy 0.424345 Eh
Thermal correction to Gibbs Free Energy 0.339341 Eh
Sum of electronic and zero-point Energies -1482.117777 Eh
Sum of electronic and thermal Energies -1482.092128 Eh
Sum of electronic and thermal Enthalpies -1482.091184 Eh
Sum of electronic and thermal Free Energies -1482.176189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1642 -3.2965 1.0535 10.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3985 -146.4220 -158.8460 1.5174 -4.5758 4.9264

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