GENERAL INFO

Title: 000039040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 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: -908.683346689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1176 1.8154 0.0002 7.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3139 -72.2521 -85.7313 -1.8558 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -908.683336856 Eh
Zero-point correction 0.143556 Eh
Thermal correction to Energy 0.153607 Eh
Thermal correction to Enthalpy 0.154551 Eh
Thermal correction to Gibbs Free Energy 0.107998 Eh
Sum of electronic and zero-point Energies -908.539781 Eh
Sum of electronic and thermal Energies -908.529730 Eh
Sum of electronic and thermal Enthalpies -908.528786 Eh
Sum of electronic and thermal Free Energies -908.575339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2510 1.1782 0.0002 7.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7574 -71.8057 -85.7307 1.5228 -0.0003 0.0004

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