GENERAL INFO

Title: 000216010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS
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: -918.306954467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9066 2.3649 0.2410 3.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9785 -86.6806 -95.2074 -0.1237 0.3250 -0.7646

JOB |

Energies

Energy Value Units
SCF Done: -918.306925417 Eh
Zero-point correction 0.243634 Eh
Thermal correction to Energy 0.255588 Eh
Thermal correction to Enthalpy 0.256533 Eh
Thermal correction to Gibbs Free Energy 0.205667 Eh
Sum of electronic and zero-point Energies -918.063291 Eh
Sum of electronic and thermal Energies -918.051337 Eh
Sum of electronic and thermal Enthalpies -918.050393 Eh
Sum of electronic and thermal Free Energies -918.101258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9220 2.3504 0.1931 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7376 -86.1021 -95.1635 -0.1700 0.2875 -0.8640

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