GENERAL INFO

Title: 000053517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 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: -804.125582084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5400 -0.7558 -0.4934 1.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3930 -76.9801 -76.2688 -0.9428 -3.3538 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -804.125545668 Eh
Zero-point correction 0.219048 Eh
Thermal correction to Energy 0.231890 Eh
Thermal correction to Enthalpy 0.232834 Eh
Thermal correction to Gibbs Free Energy 0.177160 Eh
Sum of electronic and zero-point Energies -803.906497 Eh
Sum of electronic and thermal Energies -803.893656 Eh
Sum of electronic and thermal Enthalpies -803.892712 Eh
Sum of electronic and thermal Free Energies -803.948386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5382 -0.8381 0.3377 1.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3818 -77.3480 -76.1392 1.5417 -3.0887 0.3450

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