GENERAL INFO

Title: 000286359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO4S
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: -1525.54264303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4058 -4.7238 0.8125 5.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5009 -158.8435 -163.4332 15.8958 -7.6229 2.1770

JOB |

Energies

Energy Value Units
SCF Done: -1525.54265146 Eh
Zero-point correction 0.339972 Eh
Thermal correction to Energy 0.365804 Eh
Thermal correction to Enthalpy 0.366748 Eh
Thermal correction to Gibbs Free Energy 0.280086 Eh
Sum of electronic and zero-point Energies -1525.202679 Eh
Sum of electronic and thermal Energies -1525.176847 Eh
Sum of electronic and thermal Enthalpies -1525.175903 Eh
Sum of electronic and thermal Free Energies -1525.262566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2828 4.8421 0.3128 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7131 -158.6105 -162.5004 14.2627 7.9933 -1.9454

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