GENERAL INFO

Title: 000019675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 2 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: -1588.88139382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1326 -6.4664 -2.8354 7.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7524 -196.7119 -170.6688 -17.0736 -7.3800 3.8762

JOB |

Energies

Energy Value Units
SCF Done: -1588.88135551 Eh
Zero-point correction 0.490582 Eh
Thermal correction to Energy 0.518689 Eh
Thermal correction to Enthalpy 0.519633 Eh
Thermal correction to Gibbs Free Energy 0.428551 Eh
Sum of electronic and zero-point Energies -1588.390774 Eh
Sum of electronic and thermal Energies -1588.362666 Eh
Sum of electronic and thermal Enthalpies -1588.361722 Eh
Sum of electronic and thermal Free Energies -1588.452805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 -6.6050 2.9495 7.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0000 -200.6859 -170.3584 14.9933 -7.7191 -2.8317

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