GENERAL INFO

Title: 000188286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1390.19113316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 -3.3760 0.6653 4.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9177 -142.7602 -139.8912 -9.5572 -14.2151 4.6985

JOB |

Energies

Energy Value Units
SCF Done: -1390.19117948 Eh
Zero-point correction 0.384740 Eh
Thermal correction to Energy 0.409128 Eh
Thermal correction to Enthalpy 0.410072 Eh
Thermal correction to Gibbs Free Energy 0.327951 Eh
Sum of electronic and zero-point Energies -1389.806440 Eh
Sum of electronic and thermal Energies -1389.782051 Eh
Sum of electronic and thermal Enthalpies -1389.781107 Eh
Sum of electronic and thermal Free Energies -1389.863229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5565 2.0361 2.6542 4.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9417 -136.9250 -146.5066 -16.5066 5.6160 -2.7216

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