GENERAL INFO

Title: 000001758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 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: -1216.08142191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1923 1.9950 3.9823 4.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2455 -115.9898 -125.9573 15.0486 -6.1086 7.7079

JOB |

Energies

Energy Value Units
SCF Done: -1216.08139547 Eh
Zero-point correction 0.275513 Eh
Thermal correction to Energy 0.296179 Eh
Thermal correction to Enthalpy 0.297123 Eh
Thermal correction to Gibbs Free Energy 0.222457 Eh
Sum of electronic and zero-point Energies -1215.805883 Eh
Sum of electronic and thermal Energies -1215.785217 Eh
Sum of electronic and thermal Enthalpies -1215.784273 Eh
Sum of electronic and thermal Free Energies -1215.858938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2144 -2.9243 -3.3452 4.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3112 -113.0986 -128.6776 -13.6602 8.8875 4.3024

Report data Creative Commons License
This HTML file Creative Commons License