GENERAL INFO

Title: 000288051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N5O4S
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: -1554.18354149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4377 -1.1279 -1.1532 2.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5533 -129.0055 -159.9796 5.3639 9.7434 3.0665

JOB |

Energies

Energy Value Units
SCF Done: -1554.18346120 Eh
Zero-point correction 0.338345 Eh
Thermal correction to Energy 0.362210 Eh
Thermal correction to Enthalpy 0.363154 Eh
Thermal correction to Gibbs Free Energy 0.283134 Eh
Sum of electronic and zero-point Energies -1553.845116 Eh
Sum of electronic and thermal Energies -1553.821251 Eh
Sum of electronic and thermal Enthalpies -1553.820307 Eh
Sum of electronic and thermal Free Energies -1553.900327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1424 1.8026 -1.1808 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3941 -151.3930 -157.8527 12.3913 -11.7865 4.5658

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