GENERAL INFO

Title: 000058859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38077
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: -814.100790357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7765 2.0667 0.2541 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1415 -71.7050 -72.6575 0.0272 0.3249 -0.0663

JOB |

Energies

Energy Value Units
SCF Done: -814.100819236 Eh
Zero-point correction 0.095407 Eh
Thermal correction to Energy 0.105182 Eh
Thermal correction to Enthalpy 0.106126 Eh
Thermal correction to Gibbs Free Energy 0.059176 Eh
Sum of electronic and zero-point Energies -814.005412 Eh
Sum of electronic and thermal Energies -813.995638 Eh
Sum of electronic and thermal Enthalpies -813.994693 Eh
Sum of electronic and thermal Free Energies -814.041644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9125 -1.6570 0.0071 6.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4095 -71.9834 -72.6236 0.4920 0.0019 0.0527

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