GENERAL INFO

Title: 000189149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117273
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: -1646.57225437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4800 -2.6215 -1.7716 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5229 -156.4487 -161.1132 -0.6272 -5.1283 11.8125

JOB |

Energies

Energy Value Units
SCF Done: -1646.57217910 Eh
Zero-point correction 0.355962 Eh
Thermal correction to Energy 0.380736 Eh
Thermal correction to Enthalpy 0.381680 Eh
Thermal correction to Gibbs Free Energy 0.299844 Eh
Sum of electronic and zero-point Energies -1646.216217 Eh
Sum of electronic and thermal Energies -1646.191443 Eh
Sum of electronic and thermal Enthalpies -1646.190499 Eh
Sum of electronic and thermal Free Energies -1646.272335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8441 -2.6114 1.6430 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2179 -156.1143 -166.7229 5.9496 -5.3179 -8.9960

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