GENERAL INFO

Title: 000268249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3S
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: -1489.62754989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4412 0.8242 -5.8951 6.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8375 -148.1803 -166.5226 8.7258 -7.1135 5.8227

JOB |

Energies

Energy Value Units
SCF Done: -1489.62749236 Eh
Zero-point correction 0.365837 Eh
Thermal correction to Energy 0.390554 Eh
Thermal correction to Enthalpy 0.391498 Eh
Thermal correction to Gibbs Free Energy 0.310280 Eh
Sum of electronic and zero-point Energies -1489.261655 Eh
Sum of electronic and thermal Energies -1489.236939 Eh
Sum of electronic and thermal Enthalpies -1489.235995 Eh
Sum of electronic and thermal Free Energies -1489.317212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8672 1.1544 5.9527 6.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1361 -149.5539 -162.6794 -9.3709 -6.9839 -5.5211

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