GENERAL INFO

Title: 000187409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1117.80983840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 -0.8023 0.0014 0.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7615 -102.9476 -99.0690 4.1083 1.3505 -0.4674

JOB |

Energies

Energy Value Units
SCF Done: -1117.80977736 Eh
Zero-point correction 0.232819 Eh
Thermal correction to Energy 0.249619 Eh
Thermal correction to Enthalpy 0.250564 Eh
Thermal correction to Gibbs Free Energy 0.186291 Eh
Sum of electronic and zero-point Energies -1117.576959 Eh
Sum of electronic and thermal Energies -1117.560158 Eh
Sum of electronic and thermal Enthalpies -1117.559214 Eh
Sum of electronic and thermal Free Energies -1117.623486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5258 -0.7694 0.1408 0.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5471 -102.6572 -98.9457 5.1563 0.8868 0.1797

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