GENERAL INFO

Title: 000236499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O4S
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: -1422.76293788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3123 1.4887 -2.4262 3.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9024 -141.9461 -142.8095 20.0552 -8.5637 -0.9287

JOB |

Energies

Energy Value Units
SCF Done: -1422.76297082 Eh
Zero-point correction 0.310849 Eh
Thermal correction to Energy 0.332197 Eh
Thermal correction to Enthalpy 0.333141 Eh
Thermal correction to Gibbs Free Energy 0.259186 Eh
Sum of electronic and zero-point Energies -1422.452122 Eh
Sum of electronic and thermal Energies -1422.430774 Eh
Sum of electronic and thermal Enthalpies -1422.429830 Eh
Sum of electronic and thermal Free Energies -1422.503784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3337 0.6750 -2.7548 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1356 -144.6166 -140.7593 15.2838 -15.4716 -0.4256

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