GENERAL INFO

Title: 000024057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -852.475630416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5617 0.4981 0.0001 0.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6544 -68.6580 -76.0207 -2.4471 -0.0023 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -852.475606118 Eh
Zero-point correction 0.119879 Eh
Thermal correction to Energy 0.129410 Eh
Thermal correction to Enthalpy 0.130354 Eh
Thermal correction to Gibbs Free Energy 0.085523 Eh
Sum of electronic and zero-point Energies -852.355727 Eh
Sum of electronic and thermal Energies -852.346196 Eh
Sum of electronic and thermal Enthalpies -852.345252 Eh
Sum of electronic and thermal Free Energies -852.390083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6184 -0.4264 -0.0001 0.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7341 -68.9425 -76.0203 -1.0467 0.0021 -0.0002

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