GENERAL INFO

Title: 000154904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97329
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: -1031.25636767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1688 -1.3290 -0.9178 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9871 -105.6275 -100.5819 13.6949 5.8901 0.4811

JOB |

Energies

Energy Value Units
SCF Done: -1031.25637559 Eh
Zero-point correction 0.234979 Eh
Thermal correction to Energy 0.250235 Eh
Thermal correction to Enthalpy 0.251179 Eh
Thermal correction to Gibbs Free Energy 0.187794 Eh
Sum of electronic and zero-point Energies -1031.021397 Eh
Sum of electronic and thermal Energies -1031.006141 Eh
Sum of electronic and thermal Enthalpies -1031.005197 Eh
Sum of electronic and thermal Free Energies -1031.068581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3682 0.8342 -0.4594 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0669 -101.4684 -100.3401 11.0910 -2.1161 -2.5343

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