GENERAL INFO

Title: 000130145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 4 S 1
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: -1662.98278862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8124 1.4117 -0.4246 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3068 -171.6406 -177.7867 7.0146 -4.3588 -3.5939

JOB |

Energies

Energy Value Units
SCF Done: -1662.98271165 Eh
Zero-point correction 0.484716 Eh
Thermal correction to Energy 0.514263 Eh
Thermal correction to Enthalpy 0.515208 Eh
Thermal correction to Gibbs Free Energy 0.416385 Eh
Sum of electronic and zero-point Energies -1662.497995 Eh
Sum of electronic and thermal Energies -1662.468448 Eh
Sum of electronic and thermal Enthalpies -1662.467504 Eh
Sum of electronic and thermal Free Energies -1662.566327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8437 -3.4259 -0.8644 5.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5994 -163.1674 -179.5347 -9.4575 -0.2095 -0.6415

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