GENERAL INFO

Title: 000145621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -965.598782854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1478 -0.4880 0.0540 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3008 -74.9160 -82.0667 2.3398 0.5400 -0.3041

JOB |

Energies

Energy Value Units
SCF Done: -965.598780859 Eh
Zero-point correction 0.127842 Eh
Thermal correction to Energy 0.139895 Eh
Thermal correction to Enthalpy 0.140839 Eh
Thermal correction to Gibbs Free Energy 0.087230 Eh
Sum of electronic and zero-point Energies -965.470939 Eh
Sum of electronic and thermal Energies -965.458886 Eh
Sum of electronic and thermal Enthalpies -965.457942 Eh
Sum of electronic and thermal Free Energies -965.511551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1336 0.5741 0.0041 3.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0373 -74.8254 -82.0698 -0.9879 -0.0028 0.0067

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