GENERAL INFO

Title: 000096514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1195.23835549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2182 1.0842 0.0897 5.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2493 -118.5741 -114.3145 -3.3951 0.3061 0.1532

JOB |

Energies

Energy Value Units
SCF Done: -1195.23835116 Eh
Zero-point correction 0.268707 Eh
Thermal correction to Energy 0.287862 Eh
Thermal correction to Enthalpy 0.288806 Eh
Thermal correction to Gibbs Free Energy 0.218730 Eh
Sum of electronic and zero-point Energies -1194.969644 Eh
Sum of electronic and thermal Energies -1194.950489 Eh
Sum of electronic and thermal Enthalpies -1194.949545 Eh
Sum of electronic and thermal Free Energies -1195.019622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2068 1.1346 -0.1239 5.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2727 -118.3997 -114.3190 3.3663 0.3160 -0.2081

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