GENERAL INFO

Title: 000079267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 S 2
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: -1498.09628442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -5.9918 -0.0024 5.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7256 -115.7674 -136.5178 -0.0110 25.5533 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1498.09629531 Eh
Zero-point correction 0.192309 Eh
Thermal correction to Energy 0.210149 Eh
Thermal correction to Enthalpy 0.211093 Eh
Thermal correction to Gibbs Free Energy 0.141324 Eh
Sum of electronic and zero-point Energies -1497.903986 Eh
Sum of electronic and thermal Energies -1497.886147 Eh
Sum of electronic and thermal Enthalpies -1497.885203 Eh
Sum of electronic and thermal Free Energies -1497.954971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 5.9918 0.0000 5.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4215 -115.2113 -137.8221 -0.0010 -26.4781 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License