GENERAL INFO

Title: 000284368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2S
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: -1374.03094884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9202 -3.8776 3.1251 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2789 -136.0749 -156.9467 -0.4821 4.5353 14.8980

JOB |

Energies

Energy Value Units
SCF Done: -1374.03092463 Eh
Zero-point correction 0.311300 Eh
Thermal correction to Energy 0.333416 Eh
Thermal correction to Enthalpy 0.334360 Eh
Thermal correction to Gibbs Free Energy 0.255944 Eh
Sum of electronic and zero-point Energies -1373.719625 Eh
Sum of electronic and thermal Energies -1373.697509 Eh
Sum of electronic and thermal Enthalpies -1373.696564 Eh
Sum of electronic and thermal Free Energies -1373.774981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9690 2.9821 -3.9646 5.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9140 -129.5659 -163.0418 -0.2063 -2.8862 6.9161

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