GENERAL INFO

Title: 000248345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2OS
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: -1160.51737942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3205 -4.4660 2.9430 5.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6959 -115.0029 -120.1615 -2.2416 11.7556 -1.5916

JOB |

Energies

Energy Value Units
SCF Done: -1160.51737641 Eh
Zero-point correction 0.232392 Eh
Thermal correction to Energy 0.248874 Eh
Thermal correction to Enthalpy 0.249818 Eh
Thermal correction to Gibbs Free Energy 0.185077 Eh
Sum of electronic and zero-point Energies -1160.284984 Eh
Sum of electronic and thermal Energies -1160.268503 Eh
Sum of electronic and thermal Enthalpies -1160.267559 Eh
Sum of electronic and thermal Free Energies -1160.332299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8211 -5.3702 0.9150 5.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7295 -116.2519 -121.0437 11.2612 2.5130 -2.7669

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