GENERAL INFO

Title: 000271030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N5O3S
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: -1514.45456062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2044 -4.3754 -4.2750 6.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1793 -152.9808 -152.1585 19.9752 15.2307 -1.3204

JOB |

Energies

Energy Value Units
SCF Done: -1514.45452773 Eh
Zero-point correction 0.289027 Eh
Thermal correction to Energy 0.312862 Eh
Thermal correction to Enthalpy 0.313806 Eh
Thermal correction to Gibbs Free Energy 0.231644 Eh
Sum of electronic and zero-point Energies -1514.165501 Eh
Sum of electronic and thermal Energies -1514.141666 Eh
Sum of electronic and thermal Enthalpies -1514.140722 Eh
Sum of electronic and thermal Free Energies -1514.222884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3568 5.6999 -2.1309 6.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6535 -150.6200 -151.9306 22.0961 -4.9148 1.2548

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