GENERAL INFO

Title: 000248347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150630
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: -1085.35069881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7744 -1.2659 -0.4535 1.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6179 -113.3709 -108.9821 10.2884 6.1187 -1.2935

JOB |

Energies

Energy Value Units
SCF Done: -1085.35069569 Eh
Zero-point correction 0.227653 Eh
Thermal correction to Energy 0.243105 Eh
Thermal correction to Enthalpy 0.244049 Eh
Thermal correction to Gibbs Free Energy 0.180780 Eh
Sum of electronic and zero-point Energies -1085.123043 Eh
Sum of electronic and thermal Energies -1085.107590 Eh
Sum of electronic and thermal Enthalpies -1085.106646 Eh
Sum of electronic and thermal Free Energies -1085.169916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7363 -1.3649 0.0499 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9423 -114.7675 -108.8430 -11.2380 0.3081 0.1592

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