GENERAL INFO

Title: 000229204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4S
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: -1458.18125592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9373 -1.1107 -2.8006 12.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5142 -151.3947 -132.8323 29.3298 -3.3838 -19.2827

JOB |

Energies

Energy Value Units
SCF Done: -1458.18128402 Eh
Zero-point correction 0.264676 Eh
Thermal correction to Energy 0.287891 Eh
Thermal correction to Enthalpy 0.288835 Eh
Thermal correction to Gibbs Free Energy 0.208157 Eh
Sum of electronic and zero-point Energies -1457.916608 Eh
Sum of electronic and thermal Energies -1457.893393 Eh
Sum of electronic and thermal Enthalpies -1457.892449 Eh
Sum of electronic and thermal Free Energies -1457.973127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7981 2.2671 2.6905 12.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9268 -132.2923 -142.3818 -31.6411 -6.9104 -21.0668

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