GENERAL INFO

Title: 000278916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NS
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: -956.342638229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 -0.2414 0.0137 1.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0673 -92.9669 -101.8888 1.0446 -0.0952 -0.2529

JOB |

Energies

Energy Value Units
SCF Done: -956.342647455 Eh
Zero-point correction 0.242695 Eh
Thermal correction to Energy 0.256082 Eh
Thermal correction to Enthalpy 0.257026 Eh
Thermal correction to Gibbs Free Energy 0.202680 Eh
Sum of electronic and zero-point Energies -956.099953 Eh
Sum of electronic and thermal Energies -956.086565 Eh
Sum of electronic and thermal Enthalpies -956.085621 Eh
Sum of electronic and thermal Free Energies -956.139967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1431 0.2101 -0.0002 1.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3207 -92.9490 -101.8960 -0.7612 -0.0007 0.0027

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