GENERAL INFO

Title: 000123841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1386.76178698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4130 -0.9102 4.1532 4.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3789 -140.2122 -140.7996 21.5932 -4.4642 15.1325

JOB |

Energies

Energy Value Units
SCF Done: -1386.76176374 Eh
Zero-point correction 0.333654 Eh
Thermal correction to Energy 0.356205 Eh
Thermal correction to Enthalpy 0.357149 Eh
Thermal correction to Gibbs Free Energy 0.281772 Eh
Sum of electronic and zero-point Energies -1386.428110 Eh
Sum of electronic and thermal Energies -1386.405559 Eh
Sum of electronic and thermal Enthalpies -1386.404615 Eh
Sum of electronic and thermal Free Energies -1386.479991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5841 -0.7461 4.0818 4.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8812 -138.8656 -142.9950 20.5654 -7.8590 13.1619

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