GENERAL INFO

Title: 000222584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2OS
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: -854.867000852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 -6.5531 0.9726 6.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3431 -78.7260 -74.6362 -12.6298 2.1009 2.3726

JOB |

Energies

Energy Value Units
SCF Done: -854.866974955 Eh
Zero-point correction 0.162547 Eh
Thermal correction to Energy 0.174654 Eh
Thermal correction to Enthalpy 0.175598 Eh
Thermal correction to Gibbs Free Energy 0.122346 Eh
Sum of electronic and zero-point Energies -854.704428 Eh
Sum of electronic and thermal Energies -854.692321 Eh
Sum of electronic and thermal Enthalpies -854.691377 Eh
Sum of electronic and thermal Free Energies -854.744629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -6.6212 0.0084 6.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3194 -83.2012 -74.0380 -13.8110 -0.0014 0.0069

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