GENERAL INFO

Title: 000128197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 6 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: -1578.39528499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8031 2.3820 0.7577 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1791 -168.1929 -162.6229 -27.3192 -27.1820 -8.1128

JOB |

Energies

Energy Value Units
SCF Done: -1578.39530257 Eh
Zero-point correction 0.471562 Eh
Thermal correction to Energy 0.500351 Eh
Thermal correction to Enthalpy 0.501296 Eh
Thermal correction to Gibbs Free Energy 0.409623 Eh
Sum of electronic and zero-point Energies -1577.923740 Eh
Sum of electronic and thermal Energies -1577.894951 Eh
Sum of electronic and thermal Enthalpies -1577.894007 Eh
Sum of electronic and thermal Free Energies -1577.985679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 2.3174 0.4132 3.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0006 -172.6007 -162.8579 -28.0746 -23.1735 -9.6291

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