GENERAL INFO

Title: 000236840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5O4S
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: -1436.35972987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9999 0.6992 1.1610 12.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9399 -144.6539 -133.8317 19.6027 6.5573 -12.4687

JOB |

Energies

Energy Value Units
SCF Done: -1436.35968256 Eh
Zero-point correction 0.252865 Eh
Thermal correction to Energy 0.273701 Eh
Thermal correction to Enthalpy 0.274645 Eh
Thermal correction to Gibbs Free Energy 0.199862 Eh
Sum of electronic and zero-point Energies -1436.106818 Eh
Sum of electronic and thermal Energies -1436.085981 Eh
Sum of electronic and thermal Enthalpies -1436.085037 Eh
Sum of electronic and thermal Free Energies -1436.159821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0181 -0.8331 0.8375 12.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4263 -150.8477 -128.0442 20.8275 -1.6086 7.9072

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