GENERAL INFO

Title: 000297252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192281
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: -1236.83873839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7845 1.5050 -0.1637 5.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5977 -131.6051 -127.0031 14.9107 2.8384 2.4858

JOB |

Energies

Energy Value Units
SCF Done: -1236.83877320 Eh
Zero-point correction 0.260575 Eh
Thermal correction to Energy 0.278180 Eh
Thermal correction to Enthalpy 0.279124 Eh
Thermal correction to Gibbs Free Energy 0.212951 Eh
Sum of electronic and zero-point Energies -1236.578198 Eh
Sum of electronic and thermal Energies -1236.560593 Eh
Sum of electronic and thermal Enthalpies -1236.559649 Eh
Sum of electronic and thermal Free Energies -1236.625822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0045 0.2862 0.2352 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4750 -123.1771 -127.2520 -18.2263 0.9303 -3.2289

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