GENERAL INFO

Title: 000168167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1534.63380736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6655 -2.4009 2.1180 7.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8421 -168.7929 -141.3962 -9.1757 4.0320 -4.4925

JOB |

Energies

Energy Value Units
SCF Done: -1534.63382268 Eh
Zero-point correction 0.293698 Eh
Thermal correction to Energy 0.318412 Eh
Thermal correction to Enthalpy 0.319356 Eh
Thermal correction to Gibbs Free Energy 0.235857 Eh
Sum of electronic and zero-point Energies -1534.340124 Eh
Sum of electronic and thermal Energies -1534.315411 Eh
Sum of electronic and thermal Enthalpies -1534.314467 Eh
Sum of electronic and thermal Free Energies -1534.397965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5064 -0.6937 -5.8201 7.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6899 -164.8077 -144.6834 2.3277 -10.5610 -11.7531

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