GENERAL INFO

Title: 000241164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2OS
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: -1007.08869627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1285 4.2759 -2.1618 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2467 -101.7330 -96.1778 -13.6771 6.8153 1.1589

JOB |

Energies

Energy Value Units
SCF Done: -1007.08865452 Eh
Zero-point correction 0.187038 Eh
Thermal correction to Energy 0.200605 Eh
Thermal correction to Enthalpy 0.201549 Eh
Thermal correction to Gibbs Free Energy 0.145428 Eh
Sum of electronic and zero-point Energies -1006.901616 Eh
Sum of electronic and thermal Energies -1006.888050 Eh
Sum of electronic and thermal Enthalpies -1006.887106 Eh
Sum of electronic and thermal Free Energies -1006.943227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5169 -5.3226 0.7258 7.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4759 -105.8893 -96.9895 -11.8052 0.3489 4.6944

Report data Creative Commons License
This HTML file Creative Commons License