GENERAL INFO

Title: 000248339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150636
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: -1085.35065814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -1.0734 -0.9297 1.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7387 -111.6855 -108.5689 5.5905 11.2310 -2.7714

JOB |

Energies

Energy Value Units
SCF Done: -1085.35062767 Eh
Zero-point correction 0.227757 Eh
Thermal correction to Energy 0.242189 Eh
Thermal correction to Enthalpy 0.243133 Eh
Thermal correction to Gibbs Free Energy 0.184609 Eh
Sum of electronic and zero-point Energies -1085.122871 Eh
Sum of electronic and thermal Energies -1085.108439 Eh
Sum of electronic and thermal Enthalpies -1085.107494 Eh
Sum of electronic and thermal Free Energies -1085.166019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 -1.2851 0.6514 1.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9543 -113.1171 -109.5471 10.6449 -2.8477 2.8150

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