GENERAL INFO

Title: 000254318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2S
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: -1324.22997910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8597 0.8516 0.0002 2.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9369 -135.1980 -121.2070 -2.2718 -0.0079 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1324.22997891 Eh
Zero-point correction 0.252748 Eh
Thermal correction to Energy 0.272289 Eh
Thermal correction to Enthalpy 0.273233 Eh
Thermal correction to Gibbs Free Energy 0.200578 Eh
Sum of electronic and zero-point Energies -1323.977231 Eh
Sum of electronic and thermal Energies -1323.957690 Eh
Sum of electronic and thermal Enthalpies -1323.956746 Eh
Sum of electronic and thermal Free Energies -1324.029401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8583 0.8545 -0.0006 2.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9302 -135.1000 -121.2069 2.3234 -0.0058 0.0005

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