GENERAL INFO

Title: 000289138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NOS
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: -1144.47976546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3227 0.7657 -0.7324 1.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6887 -100.9574 -124.7249 -13.8415 -0.0661 2.9108

JOB |

Energies

Energy Value Units
SCF Done: -1144.47976308 Eh
Zero-point correction 0.246774 Eh
Thermal correction to Energy 0.262275 Eh
Thermal correction to Enthalpy 0.263220 Eh
Thermal correction to Gibbs Free Energy 0.204054 Eh
Sum of electronic and zero-point Energies -1144.232989 Eh
Sum of electronic and thermal Energies -1144.217488 Eh
Sum of electronic and thermal Enthalpies -1144.216543 Eh
Sum of electronic and thermal Free Energies -1144.275709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3121 -0.7869 0.7144 1.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8942 -100.6415 -124.5372 13.8287 0.3214 3.2802

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