GENERAL INFO

Title: 000295850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2OS
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: -853.657003657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7634 -6.1603 -0.3359 9.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1760 -71.6007 -71.7180 5.9906 0.7299 0.6591

JOB |

Energies

Energy Value Units
SCF Done: -853.657019559 Eh
Zero-point correction 0.142521 Eh
Thermal correction to Energy 0.152231 Eh
Thermal correction to Enthalpy 0.153175 Eh
Thermal correction to Gibbs Free Energy 0.107134 Eh
Sum of electronic and zero-point Energies -853.514499 Eh
Sum of electronic and thermal Energies -853.504789 Eh
Sum of electronic and thermal Enthalpies -853.503845 Eh
Sum of electronic and thermal Free Energies -853.549885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3591 6.5760 -0.9653 9.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0565 -70.9661 -71.6224 7.0719 -1.7996 -0.5328

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