GENERAL INFO

Title: 000239789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3S
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: -1254.78272142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 2.0911 -0.1059 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8129 -116.2431 -144.0540 -0.0251 -0.1546 -1.2300

JOB |

Energies

Energy Value Units
SCF Done: -1254.78270977 Eh
Zero-point correction 0.262666 Eh
Thermal correction to Energy 0.280212 Eh
Thermal correction to Enthalpy 0.281156 Eh
Thermal correction to Gibbs Free Energy 0.215104 Eh
Sum of electronic and zero-point Energies -1254.520044 Eh
Sum of electronic and thermal Energies -1254.502498 Eh
Sum of electronic and thermal Enthalpies -1254.501554 Eh
Sum of electronic and thermal Free Energies -1254.567606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3682 -2.1092 -0.0155 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1969 -116.7631 -144.1079 -0.4007 0.0019 0.0309

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