GENERAL INFO

Title: 000068748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 4 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: -1539.35299192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6126 -1.0183 3.5377 6.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1951 -157.9603 -166.0714 -1.4276 -6.6258 22.9343

JOB |

Energies

Energy Value Units
SCF Done: -1539.35298916 Eh
Zero-point correction 0.365731 Eh
Thermal correction to Energy 0.393804 Eh
Thermal correction to Enthalpy 0.394748 Eh
Thermal correction to Gibbs Free Energy 0.301887 Eh
Sum of electronic and zero-point Energies -1538.987258 Eh
Sum of electronic and thermal Energies -1538.959185 Eh
Sum of electronic and thermal Enthalpies -1538.958241 Eh
Sum of electronic and thermal Free Energies -1539.051102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7662 0.9373 -3.3046 6.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2691 -160.9641 -163.7276 3.3880 3.7966 23.8380

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