GENERAL INFO

Title: 000181208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 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: -1272.53316925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7487 8.5184 -1.0715 10.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7850 -126.8965 -128.8829 13.2655 0.7692 -0.1038

JOB |

Energies

Energy Value Units
SCF Done: -1272.53315757 Eh
Zero-point correction 0.311986 Eh
Thermal correction to Energy 0.334582 Eh
Thermal correction to Enthalpy 0.335526 Eh
Thermal correction to Gibbs Free Energy 0.254485 Eh
Sum of electronic and zero-point Energies -1272.221171 Eh
Sum of electronic and thermal Energies -1272.198575 Eh
Sum of electronic and thermal Enthalpies -1272.197631 Eh
Sum of electronic and thermal Free Energies -1272.278672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9268 8.3850 1.1536 10.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2921 -127.4628 -128.7491 -11.9189 1.2813 -0.6215

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