GENERAL INFO

Title: 000215269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2OS
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: -1009.39958842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 0.5545 0.9010 1.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2807 -93.3115 -99.3311 -0.3287 4.5169 2.3241

JOB |

Energies

Energy Value Units
SCF Done: -1009.39956818 Eh
Zero-point correction 0.231611 Eh
Thermal correction to Energy 0.246187 Eh
Thermal correction to Enthalpy 0.247131 Eh
Thermal correction to Gibbs Free Energy 0.187902 Eh
Sum of electronic and zero-point Energies -1009.167957 Eh
Sum of electronic and thermal Energies -1009.153381 Eh
Sum of electronic and thermal Enthalpies -1009.152437 Eh
Sum of electronic and thermal Free Energies -1009.211666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1707 0.3654 -0.9906 1.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4356 -93.2534 -99.1726 -3.6031 1.4363 -4.0175

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