GENERAL INFO

Title: 000083814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -1542.98877401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 -0.9688 9.1516 9.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0883 -168.5113 -161.2178 -19.9519 0.2748 3.0789

JOB |

Energies

Energy Value Units
SCF Done: -1542.98871367 Eh
Zero-point correction 0.441789 Eh
Thermal correction to Energy 0.468312 Eh
Thermal correction to Enthalpy 0.469257 Eh
Thermal correction to Gibbs Free Energy 0.381707 Eh
Sum of electronic and zero-point Energies -1542.546925 Eh
Sum of electronic and thermal Energies -1542.520401 Eh
Sum of electronic and thermal Enthalpies -1542.519457 Eh
Sum of electronic and thermal Free Energies -1542.607007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8576 1.4174 -8.6471 9.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1551 -163.7038 -162.0840 20.8577 -0.8525 -3.5112

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