GENERAL INFO

Title: 000198768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1040.71437951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6699 -1.6456 -0.4074 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2263 -83.9005 -88.0322 5.9027 -1.6681 0.5174

JOB |

Energies

Energy Value Units
SCF Done: -1040.71436433 Eh
Zero-point correction 0.132602 Eh
Thermal correction to Energy 0.144698 Eh
Thermal correction to Enthalpy 0.145642 Eh
Thermal correction to Gibbs Free Energy 0.093604 Eh
Sum of electronic and zero-point Energies -1040.581762 Eh
Sum of electronic and thermal Energies -1040.569667 Eh
Sum of electronic and thermal Enthalpies -1040.568723 Eh
Sum of electronic and thermal Free Energies -1040.620761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7464 -1.4676 0.0030 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5693 -84.1384 -87.7939 6.8363 0.0165 0.0159

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