GENERAL INFO

Title: 000218275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2S
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: -1236.64477280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 3.5791 -3.3783 4.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8576 -126.2911 -128.6407 -14.7796 2.3192 2.5716

JOB |

Energies

Energy Value Units
SCF Done: -1236.64476351 Eh
Zero-point correction 0.256735 Eh
Thermal correction to Energy 0.274663 Eh
Thermal correction to Enthalpy 0.275607 Eh
Thermal correction to Gibbs Free Energy 0.210552 Eh
Sum of electronic and zero-point Energies -1236.388029 Eh
Sum of electronic and thermal Energies -1236.370100 Eh
Sum of electronic and thermal Enthalpies -1236.369156 Eh
Sum of electronic and thermal Free Energies -1236.434212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3888 -3.4639 -3.4975 4.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9925 -125.1303 -129.0717 -14.3150 -2.4030 -2.0969

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