GENERAL INFO

Title: 000248344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2S
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: -1085.35154305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 -1.3004 -1.0606 1.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4369 -110.8835 -110.1953 8.4943 7.5432 -2.3136

JOB |

Energies

Energy Value Units
SCF Done: -1085.35162428 Eh
Zero-point correction 0.228237 Eh
Thermal correction to Energy 0.243250 Eh
Thermal correction to Enthalpy 0.244195 Eh
Thermal correction to Gibbs Free Energy 0.184692 Eh
Sum of electronic and zero-point Energies -1085.123387 Eh
Sum of electronic and thermal Energies -1085.108374 Eh
Sum of electronic and thermal Enthalpies -1085.107430 Eh
Sum of electronic and thermal Free Energies -1085.166933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 -1.5675 0.5904 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6094 -112.5886 -109.7016 -10.4469 2.2655 3.0100

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