GENERAL INFO

Title: 000097379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 2 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: -1141.04364184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5870 -4.0721 1.3700 5.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4314 -111.2165 -109.7108 -0.6438 6.1985 4.8821

JOB |

Energies

Energy Value Units
SCF Done: -1141.04356919 Eh
Zero-point correction 0.275096 Eh
Thermal correction to Energy 0.291403 Eh
Thermal correction to Enthalpy 0.292347 Eh
Thermal correction to Gibbs Free Energy 0.228425 Eh
Sum of electronic and zero-point Energies -1140.768473 Eh
Sum of electronic and thermal Energies -1140.752166 Eh
Sum of electronic and thermal Enthalpies -1140.751222 Eh
Sum of electronic and thermal Free Energies -1140.815145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 3.9972 -1.9810 5.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0557 -118.2817 -106.2114 -3.8749 -3.0303 1.1174

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