GENERAL INFO

Title: 000150153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 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: -1031.25920317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1593 4.0438 0.2055 4.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8815 -118.3394 -104.3311 0.6413 -2.4759 8.3857

JOB |

Energies

Energy Value Units
SCF Done: -1031.25918784 Eh
Zero-point correction 0.234702 Eh
Thermal correction to Energy 0.249115 Eh
Thermal correction to Enthalpy 0.250059 Eh
Thermal correction to Gibbs Free Energy 0.189264 Eh
Sum of electronic and zero-point Energies -1031.024485 Eh
Sum of electronic and thermal Energies -1031.010073 Eh
Sum of electronic and thermal Enthalpies -1031.009129 Eh
Sum of electronic and thermal Free Energies -1031.069924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2970 -3.9918 0.3466 4.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7438 -113.4759 -106.8344 -0.1369 2.2389 9.9234

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