GENERAL INFO

Title: 000077993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1510.24224146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6420 -0.6481 -7.4365 7.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5862 -151.6658 -175.0977 17.4554 19.3620 -7.6554

JOB |

Energies

Energy Value Units
SCF Done: -1510.24224442 Eh
Zero-point correction 0.432254 Eh
Thermal correction to Energy 0.458470 Eh
Thermal correction to Enthalpy 0.459414 Eh
Thermal correction to Gibbs Free Energy 0.370991 Eh
Sum of electronic and zero-point Energies -1509.809990 Eh
Sum of electronic and thermal Energies -1509.783774 Eh
Sum of electronic and thermal Enthalpies -1509.782830 Eh
Sum of electronic and thermal Free Energies -1509.871253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6628 0.2911 -7.4514 7.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6269 -150.6380 -174.6686 16.6830 -19.3314 6.8871

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