GENERAL INFO

Title: 000279102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2S
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: -1084.18108520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9415 1.8380 -0.0194 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8154 -108.6047 -116.1851 -2.6596 0.2077 -0.1102

JOB |

Energies

Energy Value Units
SCF Done: -1084.18108544 Eh
Zero-point correction 0.207086 Eh
Thermal correction to Energy 0.220873 Eh
Thermal correction to Enthalpy 0.221817 Eh
Thermal correction to Gibbs Free Energy 0.165702 Eh
Sum of electronic and zero-point Energies -1083.973999 Eh
Sum of electronic and thermal Energies -1083.960213 Eh
Sum of electronic and thermal Enthalpies -1083.959268 Eh
Sum of electronic and thermal Free Energies -1084.015383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9317 -1.8431 0.0029 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0088 -108.0972 -116.1876 -2.5984 -0.0120 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License