GENERAL INFO

Title: 000087255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -805.316946552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8013 -3.4596 -0.9017 4.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3559 -79.8719 -77.4588 7.9082 2.7802 -2.0453

JOB |

Energies

Energy Value Units
SCF Done: -805.316896141 Eh
Zero-point correction 0.240594 Eh
Thermal correction to Energy 0.254943 Eh
Thermal correction to Enthalpy 0.255887 Eh
Thermal correction to Gibbs Free Energy 0.198897 Eh
Sum of electronic and zero-point Energies -805.076302 Eh
Sum of electronic and thermal Energies -805.061954 Eh
Sum of electronic and thermal Enthalpies -805.061009 Eh
Sum of electronic and thermal Free Energies -805.117999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8917 2.3001 0.4464 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8910 -74.5280 -76.5480 3.5884 0.3661 0.3654

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