GENERAL INFO

Title: 000282735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O4S
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: -1476.83242508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 -0.1528 1.1982 1.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3444 -141.2674 -146.9648 2.4328 -4.1086 0.8738

JOB |

Energies

Energy Value Units
SCF Done: -1476.83236814 Eh
Zero-point correction 0.304141 Eh
Thermal correction to Energy 0.327049 Eh
Thermal correction to Enthalpy 0.327993 Eh
Thermal correction to Gibbs Free Energy 0.249983 Eh
Sum of electronic and zero-point Energies -1476.528227 Eh
Sum of electronic and thermal Energies -1476.505319 Eh
Sum of electronic and thermal Enthalpies -1476.504375 Eh
Sum of electronic and thermal Free Energies -1476.582386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4281 0.2732 -1.2661 1.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3817 -135.4577 -145.3149 8.8273 -5.0691 -4.5656

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