GENERAL INFO

Title: 000268631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NOS
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: -913.770463698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8513 1.0344 -2.4728 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8351 -80.8475 -84.2493 -11.4375 8.2332 3.3829

JOB |

Energies

Energy Value Units
SCF Done: -913.770417882 Eh
Zero-point correction 0.166532 Eh
Thermal correction to Energy 0.177821 Eh
Thermal correction to Enthalpy 0.178765 Eh
Thermal correction to Gibbs Free Energy 0.128022 Eh
Sum of electronic and zero-point Energies -913.603886 Eh
Sum of electronic and thermal Energies -913.592597 Eh
Sum of electronic and thermal Enthalpies -913.591653 Eh
Sum of electronic and thermal Free Energies -913.642396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4985 -1.2678 1.6622 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9161 -77.8712 -80.4436 11.4153 -2.7238 0.7537

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