GENERAL INFO

Title: 000268531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163414
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: -913.776056364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1657 1.9315 0.9618 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8548 -73.0868 -88.1572 -11.5696 -2.7300 -0.2649

JOB |

Energies

Energy Value Units
SCF Done: -913.776065220 Eh
Zero-point correction 0.165817 Eh
Thermal correction to Energy 0.177523 Eh
Thermal correction to Enthalpy 0.178467 Eh
Thermal correction to Gibbs Free Energy 0.127698 Eh
Sum of electronic and zero-point Energies -913.610248 Eh
Sum of electronic and thermal Energies -913.598542 Eh
Sum of electronic and thermal Enthalpies -913.597598 Eh
Sum of electronic and thermal Free Energies -913.648367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1450 -1.9705 0.9282 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8273 -74.3325 -87.8275 -11.6306 3.1771 -0.3849

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