GENERAL INFO

Title: 000171251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 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: -1458.18720868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9370 -1.4604 5.4203 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2341 -123.1733 -146.0189 -2.5470 11.2477 5.4999

JOB |

Energies

Energy Value Units
SCF Done: -1458.18720255 Eh
Zero-point correction 0.340811 Eh
Thermal correction to Energy 0.364219 Eh
Thermal correction to Enthalpy 0.365163 Eh
Thermal correction to Gibbs Free Energy 0.284120 Eh
Sum of electronic and zero-point Energies -1457.846392 Eh
Sum of electronic and thermal Energies -1457.822984 Eh
Sum of electronic and thermal Enthalpies -1457.822039 Eh
Sum of electronic and thermal Free Energies -1457.903083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0441 -2.5142 4.9750 5.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0541 -129.0040 -140.3535 -8.5454 5.6185 10.6454

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