GENERAL INFO

Title: 000039382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1008.06796449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1709 -0.6380 0.0231 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2578 -88.8148 -108.2436 -4.9587 0.2129 -0.6456

JOB |

Energies

Energy Value Units
SCF Done: -1008.06796557 Eh
Zero-point correction 0.196026 Eh
Thermal correction to Energy 0.209062 Eh
Thermal correction to Enthalpy 0.210006 Eh
Thermal correction to Gibbs Free Energy 0.155949 Eh
Sum of electronic and zero-point Energies -1007.871939 Eh
Sum of electronic and thermal Energies -1007.858904 Eh
Sum of electronic and thermal Enthalpies -1007.857960 Eh
Sum of electronic and thermal Free Energies -1007.912017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1771 -0.6175 0.0023 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4292 -88.7097 -108.2653 4.9803 -0.0122 0.0076

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