GENERAL INFO

Title: 000153099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3 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: -1547.50977683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1627 1.7207 -0.6097 1.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4586 -156.0608 -166.6379 -0.9243 14.7854 -4.5139

JOB |

Energies

Energy Value Units
SCF Done: -1547.50978309 Eh
Zero-point correction 0.431171 Eh
Thermal correction to Energy 0.459328 Eh
Thermal correction to Enthalpy 0.460272 Eh
Thermal correction to Gibbs Free Energy 0.365034 Eh
Sum of electronic and zero-point Energies -1547.078612 Eh
Sum of electronic and thermal Energies -1547.050456 Eh
Sum of electronic and thermal Enthalpies -1547.049511 Eh
Sum of electronic and thermal Free Energies -1547.144749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 1.3644 0.9453 1.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1483 -154.9170 -165.6968 -5.7452 14.9300 1.2157

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