GENERAL INFO

Title: 000208396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1010.68465103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 5.5887 0.5952 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1640 -103.1756 -96.7101 1.4949 5.0787 -13.3466

JOB |

Energies

Energy Value Units
SCF Done: -1010.68471154 Eh
Zero-point correction 0.253639 Eh
Thermal correction to Energy 0.269766 Eh
Thermal correction to Enthalpy 0.270710 Eh
Thermal correction to Gibbs Free Energy 0.207561 Eh
Sum of electronic and zero-point Energies -1010.431072 Eh
Sum of electronic and thermal Energies -1010.414946 Eh
Sum of electronic and thermal Enthalpies -1010.414001 Eh
Sum of electronic and thermal Free Energies -1010.477151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7485 -5.6352 -0.4059 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8387 -102.8014 -94.6895 -4.3661 -6.1436 -11.4825

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