GENERAL INFO

Title: 000290110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O4S
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: -1460.80501394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9925 -1.1219 1.0044 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7628 -151.1743 -141.4429 9.0183 -7.4853 4.0528

JOB |

Energies

Energy Value Units
SCF Done: -1460.80494428 Eh
Zero-point correction 0.315485 Eh
Thermal correction to Energy 0.337538 Eh
Thermal correction to Enthalpy 0.338482 Eh
Thermal correction to Gibbs Free Energy 0.263193 Eh
Sum of electronic and zero-point Energies -1460.489459 Eh
Sum of electronic and thermal Energies -1460.467406 Eh
Sum of electronic and thermal Enthalpies -1460.466462 Eh
Sum of electronic and thermal Free Energies -1460.541751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1154 -0.5308 0.9963 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0480 -147.4946 -140.9239 15.3448 -4.7148 1.5517

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