GENERAL INFO

Title: 000210436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1512.72852572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9258 1.3413 5.1141 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4106 -169.1807 -159.8540 11.7217 19.7544 -4.7314

JOB |

Energies

Energy Value Units
SCF Done: -1512.72843419 Eh
Zero-point correction 0.476507 Eh
Thermal correction to Energy 0.503337 Eh
Thermal correction to Enthalpy 0.504281 Eh
Thermal correction to Gibbs Free Energy 0.415059 Eh
Sum of electronic and zero-point Energies -1512.251928 Eh
Sum of electronic and thermal Energies -1512.225097 Eh
Sum of electronic and thermal Enthalpies -1512.224153 Eh
Sum of electronic and thermal Free Energies -1512.313375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5452 3.3692 -4.2330 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7515 -161.2729 -169.0610 8.3513 -20.6028 -1.1153

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