GENERAL INFO

Title: 000235484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4S
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: -1399.56812462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 2.6763 -1.9050 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9535 -129.7520 -135.8909 -2.8921 -16.2182 -4.1181

JOB |

Energies

Energy Value Units
SCF Done: -1399.56812424 Eh
Zero-point correction 0.271811 Eh
Thermal correction to Energy 0.291714 Eh
Thermal correction to Enthalpy 0.292658 Eh
Thermal correction to Gibbs Free Energy 0.223169 Eh
Sum of electronic and zero-point Energies -1399.296313 Eh
Sum of electronic and thermal Energies -1399.276410 Eh
Sum of electronic and thermal Enthalpies -1399.275466 Eh
Sum of electronic and thermal Free Energies -1399.344956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 -2.4705 2.4477 3.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3381 -126.0700 -133.0778 7.8617 16.1945 -0.5087

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