GENERAL INFO

Title: 000013792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 6 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: -1646.55168619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 -2.4067 -0.4548 2.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0581 -126.5745 -164.3576 -9.6202 -11.4875 8.1074

JOB |

Energies

Energy Value Units
SCF Done: -1646.55162657 Eh
Zero-point correction 0.354057 Eh
Thermal correction to Energy 0.379436 Eh
Thermal correction to Enthalpy 0.380380 Eh
Thermal correction to Gibbs Free Energy 0.295371 Eh
Sum of electronic and zero-point Energies -1646.197569 Eh
Sum of electronic and thermal Energies -1646.172191 Eh
Sum of electronic and thermal Enthalpies -1646.171247 Eh
Sum of electronic and thermal Free Energies -1646.256256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3259 -2.3835 0.4991 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3794 -126.8460 -163.2584 6.1247 -10.5772 -9.6975

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