GENERAL INFO

Title: 000113039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 7 S 1
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: -1359.66515662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9601 -4.5237 -0.9162 11.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5913 -88.0228 -140.5895 9.1664 12.2434 1.7501

JOB |

Energies

Energy Value Units
SCF Done: -1359.66510782 Eh
Zero-point correction 0.275985 Eh
Thermal correction to Energy 0.296105 Eh
Thermal correction to Enthalpy 0.297049 Eh
Thermal correction to Gibbs Free Energy 0.224906 Eh
Sum of electronic and zero-point Energies -1359.389123 Eh
Sum of electronic and thermal Energies -1359.369003 Eh
Sum of electronic and thermal Enthalpies -1359.368059 Eh
Sum of electronic and thermal Free Energies -1359.440201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0852 -1.6287 0.4408 12.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2620 -89.4995 -141.8911 -5.2195 -0.8517 0.3506

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