GENERAL INFO

Title: 000129479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -1340.49093288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1734 1.2286 -1.8008 4.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9331 -120.1092 -126.9351 -5.6194 -14.4282 3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1340.49093001 Eh
Zero-point correction 0.256465 Eh
Thermal correction to Energy 0.276585 Eh
Thermal correction to Enthalpy 0.277529 Eh
Thermal correction to Gibbs Free Energy 0.206135 Eh
Sum of electronic and zero-point Energies -1340.234465 Eh
Sum of electronic and thermal Energies -1340.214345 Eh
Sum of electronic and thermal Enthalpies -1340.213401 Eh
Sum of electronic and thermal Free Energies -1340.284795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2498 -0.2535 2.0104 4.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5885 -121.2496 -126.1970 9.5388 -9.3626 2.2650

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