GENERAL INFO

Title: 000112976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 2 S 1
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: -1269.90438782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1692 2.9946 0.3251 10.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7508 -133.8055 -115.8232 -22.9979 -6.2772 -2.3919

JOB |

Energies

Energy Value Units
SCF Done: -1269.90437531 Eh
Zero-point correction 0.252870 Eh
Thermal correction to Energy 0.272893 Eh
Thermal correction to Enthalpy 0.273837 Eh
Thermal correction to Gibbs Free Energy 0.202645 Eh
Sum of electronic and zero-point Energies -1269.651505 Eh
Sum of electronic and thermal Energies -1269.631483 Eh
Sum of electronic and thermal Enthalpies -1269.630539 Eh
Sum of electronic and thermal Free Energies -1269.701731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2016 -0.3297 2.8802 10.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0012 -115.5288 -132.1365 1.4478 20.6247 1.3754

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