GENERAL INFO

Title: 000168613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1351.13688264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8425 0.2759 -1.4397 3.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7997 -143.9362 -134.9527 1.1272 3.2845 -11.5913

JOB |

Energies

Energy Value Units
SCF Done: -1351.13694419 Eh
Zero-point correction 0.371494 Eh
Thermal correction to Energy 0.394805 Eh
Thermal correction to Enthalpy 0.395749 Eh
Thermal correction to Gibbs Free Energy 0.315892 Eh
Sum of electronic and zero-point Energies -1350.765451 Eh
Sum of electronic and thermal Energies -1350.742139 Eh
Sum of electronic and thermal Enthalpies -1350.741195 Eh
Sum of electronic and thermal Free Energies -1350.821052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8307 -0.7225 1.2983 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0791 -151.6488 -127.0677 0.4104 2.0283 3.3128

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