GENERAL INFO

Title: 000218729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NOS
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: -1220.54248795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2016 0.7304 -3.2556 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3118 -119.9511 -129.4956 -10.0271 9.0067 -3.9012

JOB |

Energies

Energy Value Units
SCF Done: -1220.54245218 Eh
Zero-point correction 0.253961 Eh
Thermal correction to Energy 0.271705 Eh
Thermal correction to Enthalpy 0.272649 Eh
Thermal correction to Gibbs Free Energy 0.205544 Eh
Sum of electronic and zero-point Energies -1220.288491 Eh
Sum of electronic and thermal Energies -1220.270747 Eh
Sum of electronic and thermal Enthalpies -1220.269803 Eh
Sum of electronic and thermal Free Energies -1220.336908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 -1.1660 2.5514 4.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8656 -116.7445 -129.4332 12.4639 -9.0725 -3.0939

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