GENERAL INFO

Title: 000189806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 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: -1930.26175217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3399 -0.0337 -6.0406 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7718 -195.1029 -189.8654 13.6005 5.0585 2.6567

JOB |

Energies

Energy Value Units
SCF Done: -1930.26173476 Eh
Zero-point correction 0.405230 Eh
Thermal correction to Energy 0.435930 Eh
Thermal correction to Enthalpy 0.436874 Eh
Thermal correction to Gibbs Free Energy 0.341244 Eh
Sum of electronic and zero-point Energies -1929.856505 Eh
Sum of electronic and thermal Energies -1929.825805 Eh
Sum of electronic and thermal Enthalpies -1929.824860 Eh
Sum of electronic and thermal Free Energies -1929.920491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4365 1.0319 6.0845 6.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1360 -202.8303 -193.5655 -0.5481 4.7888 5.4227

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