GENERAL INFO

Title: 000115943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1527.99276421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6032 0.8299 -0.3909 11.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0755 -141.7850 -148.4716 2.6029 2.8655 15.9387

JOB |

Energies

Energy Value Units
SCF Done: -1527.99271928 Eh
Zero-point correction 0.457508 Eh
Thermal correction to Energy 0.484078 Eh
Thermal correction to Enthalpy 0.485023 Eh
Thermal correction to Gibbs Free Energy 0.401152 Eh
Sum of electronic and zero-point Energies -1527.535211 Eh
Sum of electronic and thermal Energies -1527.508641 Eh
Sum of electronic and thermal Enthalpies -1527.507697 Eh
Sum of electronic and thermal Free Energies -1527.591568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8548 1.6224 -0.8231 11.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9270 -127.7430 -160.6528 10.4118 -0.1674 5.0962

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