GENERAL INFO

Title: 000064788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 3 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: -1002.61548756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8897 -0.3953 -0.0026 7.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8603 -88.1122 -92.3222 -10.2349 -0.0068 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1002.61548182 Eh
Zero-point correction 0.127015 Eh
Thermal correction to Energy 0.138711 Eh
Thermal correction to Enthalpy 0.139655 Eh
Thermal correction to Gibbs Free Energy 0.089535 Eh
Sum of electronic and zero-point Energies -1002.488466 Eh
Sum of electronic and thermal Energies -1002.476771 Eh
Sum of electronic and thermal Enthalpies -1002.475827 Eh
Sum of electronic and thermal Free Energies -1002.525947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8217 -1.1048 0.0009 7.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4430 -86.2212 -92.3216 -11.9838 -0.0003 -0.0051

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