GENERAL INFO

Title: 000056948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 O 1 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: -1175.31539703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5674 -0.1278 0.6211 7.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0578 -113.9907 -113.9566 -16.2640 0.7082 -1.3707

JOB |

Energies

Energy Value Units
SCF Done: -1175.31539579 Eh
Zero-point correction 0.282839 Eh
Thermal correction to Energy 0.300022 Eh
Thermal correction to Enthalpy 0.300966 Eh
Thermal correction to Gibbs Free Energy 0.236146 Eh
Sum of electronic and zero-point Energies -1175.032557 Eh
Sum of electronic and thermal Energies -1175.015374 Eh
Sum of electronic and thermal Enthalpies -1175.014429 Eh
Sum of electronic and thermal Free Energies -1175.079250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5651 -0.3098 -0.5772 7.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4065 -115.2030 -112.3250 11.2004 -7.4919 -0.5913

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