GENERAL INFO

Title: 000170527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 3 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: -2029.48066037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4302 -3.1286 -1.0028 9.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5057 -141.5304 -144.1354 4.4586 2.8736 6.5219

JOB |

Energies

Energy Value Units
SCF Done: -2029.48065204 Eh
Zero-point correction 0.210627 Eh
Thermal correction to Energy 0.230121 Eh
Thermal correction to Enthalpy 0.231065 Eh
Thermal correction to Gibbs Free Energy 0.160595 Eh
Sum of electronic and zero-point Energies -2029.270025 Eh
Sum of electronic and thermal Energies -2029.250531 Eh
Sum of electronic and thermal Enthalpies -2029.249587 Eh
Sum of electronic and thermal Free Energies -2029.320057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4929 -2.6455 1.6561 9.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8536 -142.1853 -142.1206 -1.1028 3.2014 -6.9696

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