GENERAL INFO

Title: 000095285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -1477.85723263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4457 3.1406 3.9776 5.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5985 -97.7808 -120.2577 -3.4965 2.0435 2.4656

JOB |

Energies

Energy Value Units
SCF Done: -1477.85722316 Eh
Zero-point correction 0.158363 Eh
Thermal correction to Energy 0.174078 Eh
Thermal correction to Enthalpy 0.175022 Eh
Thermal correction to Gibbs Free Energy 0.112723 Eh
Sum of electronic and zero-point Energies -1477.698860 Eh
Sum of electronic and thermal Energies -1477.683145 Eh
Sum of electronic and thermal Enthalpies -1477.682201 Eh
Sum of electronic and thermal Free Energies -1477.744501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5832 -4.8833 -1.3019 5.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9529 -100.9757 -114.8708 2.8162 -2.9588 -9.9043

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