GENERAL INFO

Title: 000002617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 8 O 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2472.53651733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5104 9.1609 5.5800 10.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5662 -258.3938 -195.8834 -36.8932 23.1417 -12.6529

JOB |

Energies

Energy Value Units
SCF Done: -2472.53651197 Eh
Zero-point correction 0.277219 Eh
Thermal correction to Energy 0.305579 Eh
Thermal correction to Enthalpy 0.306524 Eh
Thermal correction to Gibbs Free Energy 0.211275 Eh
Sum of electronic and zero-point Energies -2472.259293 Eh
Sum of electronic and thermal Energies -2472.230933 Eh
Sum of electronic and thermal Enthalpies -2472.229988 Eh
Sum of electronic and thermal Free Energies -2472.325237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3248 -9.2078 -4.7364 10.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.7051 -256.5178 -194.8131 30.2509 -28.5436 -8.8719

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