GENERAL INFO

Title: 000039508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 2 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: -1258.88814932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0618 -1.5640 -0.0042 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2599 -124.8084 -128.2188 -6.9437 -4.0053 2.0881

JOB |

Energies

Energy Value Units
SCF Done: -1258.88815363 Eh
Zero-point correction 0.276310 Eh
Thermal correction to Energy 0.295297 Eh
Thermal correction to Enthalpy 0.296242 Eh
Thermal correction to Gibbs Free Energy 0.224383 Eh
Sum of electronic and zero-point Energies -1258.611844 Eh
Sum of electronic and thermal Energies -1258.592856 Eh
Sum of electronic and thermal Enthalpies -1258.591912 Eh
Sum of electronic and thermal Free Energies -1258.663771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1285 1.5465 -0.2060 1.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7061 -123.2049 -128.8411 7.9193 2.4318 1.4504

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