GENERAL INFO

Title: 000275489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191956
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: -1583.44563205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 -0.6521 2.5291 2.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3896 -175.5748 -178.5084 -9.2332 -2.0586 0.2116

JOB |

Energies

Energy Value Units
SCF Done: -1583.44566026 Eh
Zero-point correction 0.409040 Eh
Thermal correction to Energy 0.435161 Eh
Thermal correction to Enthalpy 0.436105 Eh
Thermal correction to Gibbs Free Energy 0.350953 Eh
Sum of electronic and zero-point Energies -1583.036621 Eh
Sum of electronic and thermal Energies -1583.010499 Eh
Sum of electronic and thermal Enthalpies -1583.009555 Eh
Sum of electronic and thermal Free Energies -1583.094707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 0.5329 -2.5568 2.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2402 -175.1472 -175.6147 11.7435 3.1324 0.8922

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