GENERAL INFO

Title: 000237074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NS
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: -800.535641712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7961 0.4229 -0.4021 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3575 -64.7634 -74.5636 0.6808 -0.4280 1.5406

JOB |

Energies

Energy Value Units
SCF Done: -800.535646077 Eh
Zero-point correction 0.156328 Eh
Thermal correction to Energy 0.166171 Eh
Thermal correction to Enthalpy 0.167115 Eh
Thermal correction to Gibbs Free Energy 0.120399 Eh
Sum of electronic and zero-point Energies -800.379318 Eh
Sum of electronic and thermal Energies -800.369475 Eh
Sum of electronic and thermal Enthalpies -800.368531 Eh
Sum of electronic and thermal Free Energies -800.415247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8192 0.3507 0.4242 0.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8352 -64.5114 -74.7673 -1.1621 -0.5473 -0.5520

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