GENERAL INFO

Title: 000242905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3OS
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: -983.810781508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1431 1.1053 -2.0728 4.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9078 -92.3324 -87.4142 1.2194 -10.5720 -1.8166

JOB |

Energies

Energy Value Units
SCF Done: -983.810789803 Eh
Zero-point correction 0.146776 Eh
Thermal correction to Energy 0.158477 Eh
Thermal correction to Enthalpy 0.159421 Eh
Thermal correction to Gibbs Free Energy 0.106593 Eh
Sum of electronic and zero-point Energies -983.664014 Eh
Sum of electronic and thermal Energies -983.652313 Eh
Sum of electronic and thermal Enthalpies -983.651369 Eh
Sum of electronic and thermal Free Energies -983.704196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9900 1.4677 2.1473 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0146 -93.0708 -87.9595 -1.8725 -10.5723 0.4608

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