GENERAL INFO

Title: 000071666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 3 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: -1346.44877144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3714 -1.8230 -2.2746 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7439 -140.7923 -126.3566 6.2391 15.4881 0.3648

JOB |

Energies

Energy Value Units
SCF Done: -1346.44879432 Eh
Zero-point correction 0.282751 Eh
Thermal correction to Energy 0.303900 Eh
Thermal correction to Enthalpy 0.304844 Eh
Thermal correction to Gibbs Free Energy 0.229990 Eh
Sum of electronic and zero-point Energies -1346.166044 Eh
Sum of electronic and thermal Energies -1346.144894 Eh
Sum of electronic and thermal Enthalpies -1346.143950 Eh
Sum of electronic and thermal Free Energies -1346.218805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 2.1568 1.9523 2.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2868 -140.3663 -125.7184 -8.3182 -12.4947 2.8728

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