GENERAL INFO

Title: 000036823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2 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: -1271.52202580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6204 0.0360 0.0033 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5458 -103.8691 -83.2817 0.0974 0.0007 -0.8903

JOB |

Energies

Energy Value Units
SCF Done: -1271.52202628 Eh
Zero-point correction 0.131518 Eh
Thermal correction to Energy 0.143412 Eh
Thermal correction to Enthalpy 0.144356 Eh
Thermal correction to Gibbs Free Energy 0.092246 Eh
Sum of electronic and zero-point Energies -1271.390509 Eh
Sum of electronic and thermal Energies -1271.378615 Eh
Sum of electronic and thermal Enthalpies -1271.377670 Eh
Sum of electronic and thermal Free Energies -1271.429780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6205 0.0284 0.0034 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5830 -103.8656 -83.2843 0.1749 0.0076 -0.9203

Report data Creative Commons License
This HTML file Creative Commons License