GENERAL INFO

Title: 000132302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 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: -1326.60832599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 -0.7612 -4.4339 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7466 -128.8125 -132.1221 -30.3632 5.3340 0.1519

JOB |

Energies

Energy Value Units
SCF Done: -1326.60836481 Eh
Zero-point correction 0.308365 Eh
Thermal correction to Energy 0.329687 Eh
Thermal correction to Enthalpy 0.330632 Eh
Thermal correction to Gibbs Free Energy 0.256654 Eh
Sum of electronic and zero-point Energies -1326.300000 Eh
Sum of electronic and thermal Energies -1326.278677 Eh
Sum of electronic and thermal Enthalpies -1326.277733 Eh
Sum of electronic and thermal Free Energies -1326.351711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3040 -2.1631 4.0083 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7877 -129.9123 -131.1785 28.0208 13.1881 0.0631

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