GENERAL INFO

Title: 000240291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N5O4S
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: -1517.31298513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7579 -5.5298 -2.8502 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3107 -142.9012 -152.3186 -10.5047 11.1782 11.7867

JOB |

Energies

Energy Value Units
SCF Done: -1517.31289314 Eh
Zero-point correction 0.355032 Eh
Thermal correction to Energy 0.379816 Eh
Thermal correction to Enthalpy 0.380760 Eh
Thermal correction to Gibbs Free Energy 0.296442 Eh
Sum of electronic and zero-point Energies -1516.957861 Eh
Sum of electronic and thermal Energies -1516.933077 Eh
Sum of electronic and thermal Enthalpies -1516.932133 Eh
Sum of electronic and thermal Free Energies -1517.016451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0160 4.5865 -4.4414 6.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2739 -141.7063 -152.8489 -4.7889 -14.6471 -13.5740

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