GENERAL INFO

Title: 000054907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 7 O 2 S 2
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: -1984.82923195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7903 2.0775 0.6989 5.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8482 -213.3506 -170.2697 -1.3182 -13.0140 -1.9162

JOB |

Energies

Energy Value Units
SCF Done: -1984.82921182 Eh
Zero-point correction 0.306566 Eh
Thermal correction to Energy 0.332113 Eh
Thermal correction to Enthalpy 0.333057 Eh
Thermal correction to Gibbs Free Energy 0.244839 Eh
Sum of electronic and zero-point Energies -1984.522646 Eh
Sum of electronic and thermal Energies -1984.497099 Eh
Sum of electronic and thermal Enthalpies -1984.496155 Eh
Sum of electronic and thermal Free Energies -1984.584372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5356 -2.6264 0.5305 5.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3675 -212.0841 -170.2746 -4.6363 13.0997 -2.5430

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