GENERAL INFO

Title: 000220027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NS
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: -839.764852702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7860 2.4539 -0.0851 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3272 -80.2130 -82.0874 7.9461 -0.1645 -6.7951

JOB |

Energies

Energy Value Units
SCF Done: -839.764904037 Eh
Zero-point correction 0.181892 Eh
Thermal correction to Energy 0.193958 Eh
Thermal correction to Enthalpy 0.194902 Eh
Thermal correction to Gibbs Free Energy 0.141411 Eh
Sum of electronic and zero-point Energies -839.583012 Eh
Sum of electronic and thermal Energies -839.570946 Eh
Sum of electronic and thermal Enthalpies -839.570002 Eh
Sum of electronic and thermal Free Energies -839.623493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0378 -2.2365 0.2569 3.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9489 -84.5233 -80.4526 -5.4331 -0.0420 -5.9328

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