GENERAL INFO

Title: 000041790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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: -1250.50895959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8376 -1.5344 0.0341 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8300 -126.0080 -117.6653 6.9672 0.0422 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -1250.50895452 Eh
Zero-point correction 0.284747 Eh
Thermal correction to Energy 0.305770 Eh
Thermal correction to Enthalpy 0.306714 Eh
Thermal correction to Gibbs Free Energy 0.233149 Eh
Sum of electronic and zero-point Energies -1250.224208 Eh
Sum of electronic and thermal Energies -1250.203184 Eh
Sum of electronic and thermal Enthalpies -1250.202240 Eh
Sum of electronic and thermal Free Energies -1250.275806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 -1.4738 -0.0062 5.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1587 -126.4345 -117.6650 -6.1296 0.0125 0.0046

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