GENERAL INFO

Title: 000291713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NS
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: -801.707952419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1538 0.0482 0.0366 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7078 -67.4949 -77.7690 -0.4432 0.3481 0.4813

JOB |

Energies

Energy Value Units
SCF Done: -801.707957148 Eh
Zero-point correction 0.174631 Eh
Thermal correction to Energy 0.186289 Eh
Thermal correction to Enthalpy 0.187233 Eh
Thermal correction to Gibbs Free Energy 0.135773 Eh
Sum of electronic and zero-point Energies -801.533326 Eh
Sum of electronic and thermal Energies -801.521668 Eh
Sum of electronic and thermal Enthalpies -801.520724 Eh
Sum of electronic and thermal Free Energies -801.572184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1534 -0.0736 0.0133 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6410 -67.5002 -77.7973 0.5811 0.0351 0.0534

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