GENERAL INFO

Title: 000030340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1160.78351858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 -2.4725 3.6891 5.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2129 -113.2632 -111.0881 -27.1120 -24.5595 -3.8540

JOB |

Energies

Energy Value Units
SCF Done: -1160.78353665 Eh
Zero-point correction 0.257293 Eh
Thermal correction to Energy 0.276815 Eh
Thermal correction to Enthalpy 0.277759 Eh
Thermal correction to Gibbs Free Energy 0.207560 Eh
Sum of electronic and zero-point Energies -1160.526243 Eh
Sum of electronic and thermal Energies -1160.506721 Eh
Sum of electronic and thermal Enthalpies -1160.505777 Eh
Sum of electronic and thermal Free Energies -1160.575977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7363 -2.6198 3.5450 5.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3227 -114.4643 -111.9833 -25.4807 -25.3263 -4.7111

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