GENERAL INFO

Title: 000256891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O4S
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: -1421.51546739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 -0.2472 -2.6792 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5779 -133.3358 -141.7842 -6.1412 0.9638 5.9263

JOB |

Energies

Energy Value Units
SCF Done: -1421.51546756 Eh
Zero-point correction 0.281821 Eh
Thermal correction to Energy 0.305095 Eh
Thermal correction to Enthalpy 0.306040 Eh
Thermal correction to Gibbs Free Energy 0.225201 Eh
Sum of electronic and zero-point Energies -1421.233646 Eh
Sum of electronic and thermal Energies -1421.210372 Eh
Sum of electronic and thermal Enthalpies -1421.209428 Eh
Sum of electronic and thermal Free Energies -1421.290267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4003 1.3531 2.2676 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6543 -140.3435 -133.0947 6.0938 -3.6373 -4.9139

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