GENERAL INFO

Title: 000268831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NS2
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: -1626.67895684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1578 -1.3653 0.5164 3.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1728 -152.8230 -144.0290 7.7495 7.8974 -3.2515

JOB |

Energies

Energy Value Units
SCF Done: -1626.67890873 Eh
Zero-point correction 0.400183 Eh
Thermal correction to Energy 0.422839 Eh
Thermal correction to Enthalpy 0.423783 Eh
Thermal correction to Gibbs Free Energy 0.343187 Eh
Sum of electronic and zero-point Energies -1626.278726 Eh
Sum of electronic and thermal Energies -1626.256070 Eh
Sum of electronic and thermal Enthalpies -1626.255126 Eh
Sum of electronic and thermal Free Energies -1626.335722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3492 0.4620 0.8244 3.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6615 -157.8747 -142.6228 7.6984 -4.6401 0.8197

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