GENERAL INFO

Title: 000176563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 O 6 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: -1824.45288715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3923 7.2641 -1.3501 7.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4133 -177.6020 -187.3718 -20.3673 26.5723 16.4663

JOB |

Energies

Energy Value Units
SCF Done: -1824.45284312 Eh
Zero-point correction 0.387308 Eh
Thermal correction to Energy 0.418064 Eh
Thermal correction to Enthalpy 0.419008 Eh
Thermal correction to Gibbs Free Energy 0.320662 Eh
Sum of electronic and zero-point Energies -1824.065535 Eh
Sum of electronic and thermal Energies -1824.034779 Eh
Sum of electronic and thermal Enthalpies -1824.033835 Eh
Sum of electronic and thermal Free Energies -1824.132181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6862 6.3112 3.7997 7.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5360 -168.2423 -193.5022 7.3269 29.3762 -8.1251

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