GENERAL INFO

Title: 000128488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1424.83348790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2390 -8.0392 -3.7930 10.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4611 -131.7252 -145.2321 25.4625 10.7837 -7.0777

JOB |

Energies

Energy Value Units
SCF Done: -1424.83345926 Eh
Zero-point correction 0.337760 Eh
Thermal correction to Energy 0.361450 Eh
Thermal correction to Enthalpy 0.362394 Eh
Thermal correction to Gibbs Free Energy 0.282460 Eh
Sum of electronic and zero-point Energies -1424.495699 Eh
Sum of electronic and thermal Energies -1424.472009 Eh
Sum of electronic and thermal Enthalpies -1424.471065 Eh
Sum of electronic and thermal Free Energies -1424.550999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3999 -9.8623 3.8654 10.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9262 -155.7574 -145.2660 -36.8970 7.8181 10.9775

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