GENERAL INFO

Title: 000002413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1183.74790954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9637 1.5655 -0.7006 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6891 -111.5276 -125.6600 -7.0776 3.1009 1.3064

JOB |

Energies

Energy Value Units
SCF Done: -1183.74798234 Eh
Zero-point correction 0.274041 Eh
Thermal correction to Energy 0.291130 Eh
Thermal correction to Enthalpy 0.292074 Eh
Thermal correction to Gibbs Free Energy 0.228150 Eh
Sum of electronic and zero-point Energies -1183.473941 Eh
Sum of electronic and thermal Energies -1183.456852 Eh
Sum of electronic and thermal Enthalpies -1183.455908 Eh
Sum of electronic and thermal Free Energies -1183.519832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0414 1.3526 -0.8004 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4345 -110.5091 -125.8686 -5.8580 4.3492 -0.3772

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