GENERAL INFO

Title: 000262362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NOS
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: -1030.21441239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8263 -1.7061 2.5088 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6689 -98.4806 -107.1016 -2.0647 1.5870 7.6430

JOB |

Energies

Energy Value Units
SCF Done: -1030.21442283 Eh
Zero-point correction 0.223993 Eh
Thermal correction to Energy 0.239484 Eh
Thermal correction to Enthalpy 0.240429 Eh
Thermal correction to Gibbs Free Energy 0.178737 Eh
Sum of electronic and zero-point Energies -1029.990430 Eh
Sum of electronic and thermal Energies -1029.974938 Eh
Sum of electronic and thermal Enthalpies -1029.973994 Eh
Sum of electronic and thermal Free Energies -1030.035686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 1.7139 -2.5511 3.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0620 -100.1305 -104.4749 -1.6539 3.9967 7.9884

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