GENERAL INFO

Title: 000191947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 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: -1950.10129479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5602 1.7630 5.4892 11.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3397 -173.1298 -196.2730 0.4551 0.4187 -4.1452

JOB |

Energies

Energy Value Units
SCF Done: -1950.10129751 Eh
Zero-point correction 0.391031 Eh
Thermal correction to Energy 0.422581 Eh
Thermal correction to Enthalpy 0.423526 Eh
Thermal correction to Gibbs Free Energy 0.321509 Eh
Sum of electronic and zero-point Energies -1949.710267 Eh
Sum of electronic and thermal Energies -1949.678716 Eh
Sum of electronic and thermal Enthalpies -1949.677772 Eh
Sum of electronic and thermal Free Energies -1949.779789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8819 3.3327 3.9830 11.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7626 -174.1270 -195.2882 -2.3644 8.0182 -7.3714

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