GENERAL INFO

Title: 000070142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 2 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: -929.816208286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2392 0.8821 4.4911 9.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6893 -79.0099 -80.1232 -1.8222 14.0283 -0.9104

JOB |

Energies

Energy Value Units
SCF Done: -929.816205661 Eh
Zero-point correction 0.165445 Eh
Thermal correction to Energy 0.178586 Eh
Thermal correction to Enthalpy 0.179530 Eh
Thermal correction to Gibbs Free Energy 0.125876 Eh
Sum of electronic and zero-point Energies -929.650760 Eh
Sum of electronic and thermal Energies -929.637620 Eh
Sum of electronic and thermal Enthalpies -929.636675 Eh
Sum of electronic and thermal Free Energies -929.690330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2957 0.7824 4.4046 9.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2640 -79.0269 -80.2546 -1.9588 13.6198 -0.7733

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