GENERAL INFO

Title: 000061760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1427.24192857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7615 5.3035 -0.0651 5.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2982 -149.7396 -139.1713 1.5608 5.5762 1.7552

JOB |

Energies

Energy Value Units
SCF Done: -1427.24195075 Eh
Zero-point correction 0.378362 Eh
Thermal correction to Energy 0.405801 Eh
Thermal correction to Enthalpy 0.406745 Eh
Thermal correction to Gibbs Free Energy 0.317023 Eh
Sum of electronic and zero-point Energies -1426.863589 Eh
Sum of electronic and thermal Energies -1426.836149 Eh
Sum of electronic and thermal Enthalpies -1426.835205 Eh
Sum of electronic and thermal Free Energies -1426.924928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4202 5.3414 -0.0230 5.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8428 -150.7762 -138.9801 2.9409 4.8511 1.3038

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