GENERAL INFO

Title: 000095065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61293
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: -1040.09669185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0338 -4.5034 -0.0008 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5447 -96.3341 -94.0093 -24.2182 -0.0047 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1040.09669075 Eh
Zero-point correction 0.172035 Eh
Thermal correction to Energy 0.184611 Eh
Thermal correction to Enthalpy 0.185555 Eh
Thermal correction to Gibbs Free Energy 0.129792 Eh
Sum of electronic and zero-point Energies -1039.924655 Eh
Sum of electronic and thermal Energies -1039.912080 Eh
Sum of electronic and thermal Enthalpies -1039.911136 Eh
Sum of electronic and thermal Free Energies -1039.966899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9881 -4.5339 -0.0008 5.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2721 -97.9398 -94.0092 -24.7683 -0.0046 -0.0012

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