GENERAL INFO

Title: 000237061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NS
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: -1107.40361162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0279 -2.0187 0.8139 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4607 -99.6431 -127.0247 -0.1343 -0.3146 -0.6922

JOB |

Energies

Energy Value Units
SCF Done: -1107.40361119 Eh
Zero-point correction 0.247852 Eh
Thermal correction to Energy 0.263184 Eh
Thermal correction to Enthalpy 0.264128 Eh
Thermal correction to Gibbs Free Energy 0.204005 Eh
Sum of electronic and zero-point Energies -1107.155759 Eh
Sum of electronic and thermal Energies -1107.140427 Eh
Sum of electronic and thermal Enthalpies -1107.139483 Eh
Sum of electronic and thermal Free Energies -1107.199606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9873 2.0714 -0.7269 2.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6692 -99.2940 -126.8369 -0.0096 0.0346 0.2510

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