GENERAL INFO

Title: 000186870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 3 S 2
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: -1422.59762823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4393 -2.4125 1.2948 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6022 -90.6818 -107.2407 -3.6238 -8.1561 -2.7279

JOB |

Energies

Energy Value Units
SCF Done: -1422.59763020 Eh
Zero-point correction 0.141074 Eh
Thermal correction to Energy 0.155006 Eh
Thermal correction to Enthalpy 0.155950 Eh
Thermal correction to Gibbs Free Energy 0.100002 Eh
Sum of electronic and zero-point Energies -1422.456556 Eh
Sum of electronic and thermal Energies -1422.442624 Eh
Sum of electronic and thermal Enthalpies -1422.441680 Eh
Sum of electronic and thermal Free Energies -1422.497628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1130 2.6961 1.3083 3.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7944 -89.0707 -107.8562 -1.5340 8.6064 1.6613

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