GENERAL INFO

Title: 000056949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36194
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: -1175.29892774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9679 3.9679 -1.2159 9.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2470 -112.9990 -114.9337 -13.9090 17.7533 3.5051

JOB |

Energies

Energy Value Units
SCF Done: -1175.29890473 Eh
Zero-point correction 0.276773 Eh
Thermal correction to Energy 0.295975 Eh
Thermal correction to Enthalpy 0.296919 Eh
Thermal correction to Gibbs Free Energy 0.227579 Eh
Sum of electronic and zero-point Energies -1175.022131 Eh
Sum of electronic and thermal Energies -1175.002930 Eh
Sum of electronic and thermal Enthalpies -1175.001985 Eh
Sum of electronic and thermal Free Energies -1175.071326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2234 3.5232 0.4133 9.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3515 -112.6232 -113.9824 17.5472 10.4593 -3.1500

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