GENERAL INFO

Title: 000070585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 1 S 1
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: -1297.88091941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6585 -1.4035 2.9105 6.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9389 -130.7444 -145.2169 -18.6033 9.2751 0.3403

JOB |

Energies

Energy Value Units
SCF Done: -1297.88090443 Eh
Zero-point correction 0.291168 Eh
Thermal correction to Energy 0.309936 Eh
Thermal correction to Enthalpy 0.310880 Eh
Thermal correction to Gibbs Free Energy 0.243303 Eh
Sum of electronic and zero-point Energies -1297.589736 Eh
Sum of electronic and thermal Energies -1297.570968 Eh
Sum of electronic and thermal Enthalpies -1297.570024 Eh
Sum of electronic and thermal Free Energies -1297.637602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6759 -2.5137 1.9802 6.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7304 -133.6328 -142.9560 -20.5650 1.3714 5.6038

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