GENERAL INFO

Title: 000295441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4S
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: -1583.44292397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4220 0.1316 0.6359 3.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9555 -129.1109 -170.0384 -8.6954 -10.3226 -0.7972

JOB |

Energies

Energy Value Units
SCF Done: -1583.44288958 Eh
Zero-point correction 0.406853 Eh
Thermal correction to Energy 0.433758 Eh
Thermal correction to Enthalpy 0.434703 Eh
Thermal correction to Gibbs Free Energy 0.345207 Eh
Sum of electronic and zero-point Energies -1583.036036 Eh
Sum of electronic and thermal Energies -1583.009131 Eh
Sum of electronic and thermal Enthalpies -1583.008187 Eh
Sum of electronic and thermal Free Energies -1583.097683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9417 2.7582 -0.8730 3.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8439 -165.7729 -168.2033 13.6839 1.3487 -10.1286

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