GENERAL INFO

Title: 000076578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -814.161246977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7765 -3.8295 -0.4775 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9896 -65.5548 -71.8653 5.6620 0.5583 0.8507

JOB |

Energies

Energy Value Units
SCF Done: -814.161260382 Eh
Zero-point correction 0.097882 Eh
Thermal correction to Energy 0.107370 Eh
Thermal correction to Enthalpy 0.108314 Eh
Thermal correction to Gibbs Free Energy 0.060989 Eh
Sum of electronic and zero-point Energies -814.063378 Eh
Sum of electronic and thermal Energies -814.053891 Eh
Sum of electronic and thermal Enthalpies -814.052946 Eh
Sum of electronic and thermal Free Energies -814.100271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 3.9352 0.0009 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3947 -67.7673 -71.9771 12.0928 -0.0084 -0.0142

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