GENERAL INFO

Title: 000145269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 1 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: -853.643642173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2198 -0.5813 -0.0040 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7136 -79.5021 -71.9856 -2.4081 0.5938 0.1223

JOB |

Energies

Energy Value Units
SCF Done: -853.643631057 Eh
Zero-point correction 0.140260 Eh
Thermal correction to Energy 0.150777 Eh
Thermal correction to Enthalpy 0.151721 Eh
Thermal correction to Gibbs Free Energy 0.103838 Eh
Sum of electronic and zero-point Energies -853.503371 Eh
Sum of electronic and thermal Energies -853.492854 Eh
Sum of electronic and thermal Enthalpies -853.491910 Eh
Sum of electronic and thermal Free Energies -853.539793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1881 0.7427 -0.2283 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9083 -77.1735 -72.1182 4.8809 0.7917 -0.5647

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