GENERAL INFO

Title: 000100462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 5 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: -1806.00777034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1675 -1.1759 -2.1941 2.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8391 -185.6375 -174.5010 -14.1560 16.2626 -5.5967

JOB |

Energies

Energy Value Units
SCF Done: -1806.00778213 Eh
Zero-point correction 0.429026 Eh
Thermal correction to Energy 0.459883 Eh
Thermal correction to Enthalpy 0.460827 Eh
Thermal correction to Gibbs Free Energy 0.360639 Eh
Sum of electronic and zero-point Energies -1805.578757 Eh
Sum of electronic and thermal Energies -1805.547899 Eh
Sum of electronic and thermal Enthalpies -1805.546955 Eh
Sum of electronic and thermal Free Energies -1805.647143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 1.2503 2.4447 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4364 -151.6596 -184.0574 -9.8303 -4.3167 6.3079

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