GENERAL INFO

Title: 000001330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1651.24846599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6065 0.1867 0.9851 1.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2851 -166.1702 -169.8594 2.5250 -18.3502 0.0795

JOB |

Energies

Energy Value Units
SCF Done: -1651.24846136 Eh
Zero-point correction 0.357570 Eh
Thermal correction to Energy 0.384958 Eh
Thermal correction to Enthalpy 0.385902 Eh
Thermal correction to Gibbs Free Energy 0.295944 Eh
Sum of electronic and zero-point Energies -1650.890892 Eh
Sum of electronic and thermal Energies -1650.863504 Eh
Sum of electronic and thermal Enthalpies -1650.862559 Eh
Sum of electronic and thermal Free Energies -1650.952517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5923 0.1736 -1.0104 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2384 -166.0906 -170.2307 -2.5967 -18.3095 0.1426

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