GENERAL INFO

Title: 000082545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -1040.06737506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4509 1.7903 -0.1651 5.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9943 -89.0446 -104.8570 2.8763 -0.4540 0.2463

JOB |

Energies

Energy Value Units
SCF Done: -1040.06739639 Eh
Zero-point correction 0.171287 Eh
Thermal correction to Energy 0.183942 Eh
Thermal correction to Enthalpy 0.184886 Eh
Thermal correction to Gibbs Free Energy 0.130886 Eh
Sum of electronic and zero-point Energies -1039.896109 Eh
Sum of electronic and thermal Energies -1039.883454 Eh
Sum of electronic and thermal Enthalpies -1039.882510 Eh
Sum of electronic and thermal Free Energies -1039.936511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3706 -2.0250 -0.0136 5.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4053 -89.8171 -104.8360 -3.8778 -0.0316 -0.0385

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