GENERAL INFO

Title: 000177585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 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: -1062.10036428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7307 -0.3879 -0.0533 1.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6130 -106.0799 -110.5139 13.3070 1.3133 0.3993

JOB |

Energies

Energy Value Units
SCF Done: -1062.10037985 Eh
Zero-point correction 0.188344 Eh
Thermal correction to Energy 0.201782 Eh
Thermal correction to Enthalpy 0.202726 Eh
Thermal correction to Gibbs Free Energy 0.146153 Eh
Sum of electronic and zero-point Energies -1061.912036 Eh
Sum of electronic and thermal Energies -1061.898598 Eh
Sum of electronic and thermal Enthalpies -1061.897654 Eh
Sum of electronic and thermal Free Energies -1061.954227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -0.3803 0.0129 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4057 -106.3034 -110.5477 -13.0110 -0.0126 0.0541

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