GENERAL INFO

Title: 000267501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N5O5S2
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: -1989.09137272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7068 -0.7174 -1.1875 3.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1962 -182.5599 -167.6120 12.0015 0.6791 -13.6276

JOB |

Energies

Energy Value Units
SCF Done: -1989.09141612 Eh
Zero-point correction 0.336790 Eh
Thermal correction to Energy 0.362516 Eh
Thermal correction to Enthalpy 0.363460 Eh
Thermal correction to Gibbs Free Energy 0.280356 Eh
Sum of electronic and zero-point Energies -1988.754626 Eh
Sum of electronic and thermal Energies -1988.728900 Eh
Sum of electronic and thermal Enthalpies -1988.727956 Eh
Sum of electronic and thermal Free Energies -1988.811060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 -1.1308 -1.1170 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5153 -184.0201 -168.7465 3.8089 0.3970 -13.8574

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