GENERAL INFO

Title: 000133957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 O 2 S 2
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: -1649.53984170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5839 -0.6311 2.3212 9.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1880 -131.3818 -130.6776 17.5600 -21.2687 7.2688

JOB |

Energies

Energy Value Units
SCF Done: -1649.53979403 Eh
Zero-point correction 0.305773 Eh
Thermal correction to Energy 0.328744 Eh
Thermal correction to Enthalpy 0.329688 Eh
Thermal correction to Gibbs Free Energy 0.247221 Eh
Sum of electronic and zero-point Energies -1649.234021 Eh
Sum of electronic and thermal Energies -1649.211050 Eh
Sum of electronic and thermal Enthalpies -1649.210106 Eh
Sum of electronic and thermal Free Energies -1649.292573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6241 -0.0201 2.2401 9.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5839 -125.9670 -136.8744 9.0387 -27.6889 5.7438

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