GENERAL INFO

Title: 000270225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173758
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: -1384.34016867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5968 1.3033 0.0498 9.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8494 -135.2947 -129.2204 16.4263 18.0234 -3.7191

JOB |

Energies

Energy Value Units
SCF Done: -1384.34013225 Eh
Zero-point correction 0.286951 Eh
Thermal correction to Energy 0.308682 Eh
Thermal correction to Enthalpy 0.309626 Eh
Thermal correction to Gibbs Free Energy 0.233935 Eh
Sum of electronic and zero-point Energies -1384.053181 Eh
Sum of electronic and thermal Energies -1384.031450 Eh
Sum of electronic and thermal Enthalpies -1384.030506 Eh
Sum of electronic and thermal Free Energies -1384.106197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4114 1.6267 -1.6053 9.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4564 -137.9753 -132.8032 -18.5527 11.9154 6.0125

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