GENERAL INFO

Title: 000294070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O10S
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: -2043.01386517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3280 4.6934 -0.5886 7.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6153 -204.8239 -195.0104 -4.6474 -3.8604 9.9732

JOB |

Energies

Energy Value Units
SCF Done: -2043.01388054 Eh
Zero-point correction 0.366477 Eh
Thermal correction to Energy 0.398682 Eh
Thermal correction to Enthalpy 0.399627 Eh
Thermal correction to Gibbs Free Energy 0.299018 Eh
Sum of electronic and zero-point Energies -2042.647404 Eh
Sum of electronic and thermal Energies -2042.615198 Eh
Sum of electronic and thermal Enthalpies -2042.614254 Eh
Sum of electronic and thermal Free Energies -2042.714862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1472 3.5762 -0.4133 7.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6901 -203.4266 -192.8131 -5.8096 -1.1904 10.4664

Report data Creative Commons License
This HTML file Creative Commons License