GENERAL INFO

Title: 000190137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 1 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: -1234.36014665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3095 1.6306 -1.3375 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5526 -84.8880 -86.6798 0.8847 -4.6941 1.2526

JOB |

Energies

Energy Value Units
SCF Done: -1234.36017355 Eh
Zero-point correction 0.132263 Eh
Thermal correction to Energy 0.143290 Eh
Thermal correction to Enthalpy 0.144234 Eh
Thermal correction to Gibbs Free Energy 0.095033 Eh
Sum of electronic and zero-point Energies -1234.227911 Eh
Sum of electronic and thermal Energies -1234.216883 Eh
Sum of electronic and thermal Enthalpies -1234.215939 Eh
Sum of electronic and thermal Free Energies -1234.265141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2215 -1.3798 1.7156 3.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5560 -85.2798 -87.5840 0.6431 3.8181 1.5591

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