GENERAL INFO

Title: 000223358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3S
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: -1384.36054039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 4.1548 5.9718 7.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6256 -137.5532 -135.1147 33.7488 -11.0815 -6.6179

JOB |

Energies

Energy Value Units
SCF Done: -1384.36057250 Eh
Zero-point correction 0.289372 Eh
Thermal correction to Energy 0.310261 Eh
Thermal correction to Enthalpy 0.311205 Eh
Thermal correction to Gibbs Free Energy 0.238665 Eh
Sum of electronic and zero-point Energies -1384.071200 Eh
Sum of electronic and thermal Energies -1384.050311 Eh
Sum of electronic and thermal Enthalpies -1384.049367 Eh
Sum of electronic and thermal Free Energies -1384.121908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5500 1.5808 -7.0364 7.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5032 -132.4611 -141.7034 -35.2728 4.3529 3.5346

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