GENERAL INFO

Title: 000256904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N7O2S3
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: -2267.36214270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9011 -3.7984 -0.3919 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1150 -179.9840 -164.9371 -29.2422 -7.6045 10.7585

JOB |

Energies

Energy Value Units
SCF Done: -2267.36213860 Eh
Zero-point correction 0.263637 Eh
Thermal correction to Energy 0.289661 Eh
Thermal correction to Enthalpy 0.290605 Eh
Thermal correction to Gibbs Free Energy 0.201120 Eh
Sum of electronic and zero-point Energies -2267.098501 Eh
Sum of electronic and thermal Energies -2267.072478 Eh
Sum of electronic and thermal Enthalpies -2267.071533 Eh
Sum of electronic and thermal Free Energies -2267.161019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 3.3431 -1.6194 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7252 -159.9217 -178.5284 28.1111 -9.6211 10.5423

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