GENERAL INFO

Title: 000191750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.58801207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2528 -2.0739 2.6290 4.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4312 -90.4074 -106.1563 4.9991 -3.7956 -0.6980

JOB |

Energies

Energy Value Units
SCF Done: -1105.58801334 Eh
Zero-point correction 0.230090 Eh
Thermal correction to Energy 0.244721 Eh
Thermal correction to Enthalpy 0.245666 Eh
Thermal correction to Gibbs Free Energy 0.186277 Eh
Sum of electronic and zero-point Energies -1105.357923 Eh
Sum of electronic and thermal Energies -1105.343292 Eh
Sum of electronic and thermal Enthalpies -1105.342348 Eh
Sum of electronic and thermal Free Energies -1105.401737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 2.6840 2.0806 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0279 -91.1034 -105.4697 6.9623 0.3149 -3.6710

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