GENERAL INFO

Title: 000025570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1610.73565600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3680 -1.0470 2.2963 5.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7439 -159.1480 -164.9772 -15.8140 7.0325 15.4840

JOB |

Energies

Energy Value Units
SCF Done: -1610.73564197 Eh
Zero-point correction 0.304417 Eh
Thermal correction to Energy 0.330086 Eh
Thermal correction to Enthalpy 0.331030 Eh
Thermal correction to Gibbs Free Energy 0.245856 Eh
Sum of electronic and zero-point Energies -1610.431225 Eh
Sum of electronic and thermal Energies -1610.405556 Eh
Sum of electronic and thermal Enthalpies -1610.404612 Eh
Sum of electronic and thermal Free Energies -1610.489786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8792 2.3829 2.3882 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4578 -152.0265 -163.2864 -20.9299 -8.5771 -13.4831

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