GENERAL INFO

Title: 000279103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7N3S
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: -1060.94380397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3809 -0.3404 -0.0002 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6788 -104.7527 -108.2001 9.1939 0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1060.94380304 Eh
Zero-point correction 0.168140 Eh
Thermal correction to Energy 0.179869 Eh
Thermal correction to Enthalpy 0.180813 Eh
Thermal correction to Gibbs Free Energy 0.129984 Eh
Sum of electronic and zero-point Energies -1060.775663 Eh
Sum of electronic and thermal Energies -1060.763934 Eh
Sum of electronic and thermal Enthalpies -1060.762990 Eh
Sum of electronic and thermal Free Energies -1060.813819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3906 0.2235 0.0002 3.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1342 -104.1738 -108.2001 -10.2400 0.0013 -0.0008

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