GENERAL INFO

Title: 000251090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O3S
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: -1555.14252604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2053 -3.1874 -1.5049 5.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2159 -152.7848 -149.8499 4.6511 -8.4425 -7.7020

JOB |

Energies

Energy Value Units
SCF Done: -1555.14244852 Eh
Zero-point correction 0.347474 Eh
Thermal correction to Energy 0.371573 Eh
Thermal correction to Enthalpy 0.372518 Eh
Thermal correction to Gibbs Free Energy 0.289635 Eh
Sum of electronic and zero-point Energies -1554.794974 Eh
Sum of electronic and thermal Energies -1554.770875 Eh
Sum of electronic and thermal Enthalpies -1554.769931 Eh
Sum of electronic and thermal Free Energies -1554.852814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0985 3.0724 1.9663 5.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5741 -151.4007 -150.4725 -4.9914 9.8112 -7.5315

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