GENERAL INFO

Title: 000097425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 S 1
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: -854.602539214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 -2.8837 -0.2480 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8746 -76.7356 -80.8339 -7.8859 -0.3002 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -854.602556214 Eh
Zero-point correction 0.148044 Eh
Thermal correction to Energy 0.158514 Eh
Thermal correction to Enthalpy 0.159458 Eh
Thermal correction to Gibbs Free Energy 0.110893 Eh
Sum of electronic and zero-point Energies -854.454512 Eh
Sum of electronic and thermal Energies -854.444042 Eh
Sum of electronic and thermal Enthalpies -854.443098 Eh
Sum of electronic and thermal Free Energies -854.491663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6177 -2.9310 0.0178 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8063 -78.5679 -80.8102 6.3423 -0.0180 0.0859

Report data Creative Commons License
This HTML file Creative Commons License