GENERAL INFO

Title: 000047521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 9 O 5 S 3
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: -2680.75537907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3213 -2.9979 3.3803 5.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1283 -191.1133 -218.2697 -31.2779 -10.1953 -28.0265

JOB |

Energies

Energy Value Units
SCF Done: -2680.75537281 Eh
Zero-point correction 0.343149 Eh
Thermal correction to Energy 0.376831 Eh
Thermal correction to Enthalpy 0.377775 Eh
Thermal correction to Gibbs Free Energy 0.270870 Eh
Sum of electronic and zero-point Energies -2680.412224 Eh
Sum of electronic and thermal Energies -2680.378542 Eh
Sum of electronic and thermal Enthalpies -2680.377598 Eh
Sum of electronic and thermal Free Energies -2680.484503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0117 2.6082 3.8652 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1920 -205.0764 -209.5860 -32.7387 4.3664 29.0226

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