GENERAL INFO

Title: 000299042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2OS
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: -892.901676844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7142 -2.0509 1.3461 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8284 -84.2647 -77.2183 6.7788 1.8228 0.2769

JOB |

Energies

Energy Value Units
SCF Done: -892.901664276 Eh
Zero-point correction 0.169088 Eh
Thermal correction to Energy 0.180559 Eh
Thermal correction to Enthalpy 0.181503 Eh
Thermal correction to Gibbs Free Energy 0.129793 Eh
Sum of electronic and zero-point Energies -892.732576 Eh
Sum of electronic and thermal Energies -892.721105 Eh
Sum of electronic and thermal Enthalpies -892.720161 Eh
Sum of electronic and thermal Free Energies -892.771871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -1.2955 2.0941 2.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8450 -81.6922 -78.8732 7.9741 -0.4894 2.6988

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