GENERAL INFO

Title: 000089155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -1479.26085800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1019 2.6961 1.5752 8.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2052 -159.6325 -140.4791 8.6730 28.0297 10.0420

JOB |

Energies

Energy Value Units
SCF Done: -1479.26089807 Eh
Zero-point correction 0.277606 Eh
Thermal correction to Energy 0.300299 Eh
Thermal correction to Enthalpy 0.301243 Eh
Thermal correction to Gibbs Free Energy 0.223581 Eh
Sum of electronic and zero-point Energies -1478.983292 Eh
Sum of electronic and thermal Energies -1478.960599 Eh
Sum of electronic and thermal Enthalpies -1478.959655 Eh
Sum of electronic and thermal Free Energies -1479.037317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0631 -2.7893 1.6108 8.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7430 -159.3072 -142.7055 10.6956 -26.6230 -10.5969

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