GENERAL INFO

Title: 000096515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 2 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: -1312.99142439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5725 0.1659 0.0129 5.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5829 -140.5207 -133.2710 0.8225 0.2099 -0.0417

JOB |

Energies

Energy Value Units
SCF Done: -1312.99143192 Eh
Zero-point correction 0.352240 Eh
Thermal correction to Energy 0.375750 Eh
Thermal correction to Enthalpy 0.376694 Eh
Thermal correction to Gibbs Free Energy 0.295250 Eh
Sum of electronic and zero-point Energies -1312.639192 Eh
Sum of electronic and thermal Energies -1312.615682 Eh
Sum of electronic and thermal Enthalpies -1312.614738 Eh
Sum of electronic and thermal Free Energies -1312.696182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5720 -0.1803 -0.0145 5.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4909 -140.5528 -133.2723 -1.3264 -0.2528 -0.1029

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