GENERAL INFO

Title: 000268616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2OS
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: -967.809197439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0739 5.2662 0.4879 5.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6143 -82.2287 -93.9307 -17.1916 -0.1078 3.1108

JOB |

Energies

Energy Value Units
SCF Done: -967.809196686 Eh
Zero-point correction 0.161699 Eh
Thermal correction to Energy 0.172691 Eh
Thermal correction to Enthalpy 0.173635 Eh
Thermal correction to Gibbs Free Energy 0.124880 Eh
Sum of electronic and zero-point Energies -967.647497 Eh
Sum of electronic and thermal Energies -967.636506 Eh
Sum of electronic and thermal Enthalpies -967.635562 Eh
Sum of electronic and thermal Free Energies -967.684317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9534 5.3199 0.3916 5.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5269 -81.5234 -94.0539 -16.3994 0.2944 2.8040

Report data Creative Commons License
This HTML file Creative Commons License