GENERAL INFO

Title: 000032477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1232.27332604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2985 0.0000 0.0002 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2780 -97.3433 -77.3544 0.0000 0.0002 0.9447

JOB |

Energies

Energy Value Units
SCF Done: -1232.27332569 Eh
Zero-point correction 0.104392 Eh
Thermal correction to Energy 0.114325 Eh
Thermal correction to Enthalpy 0.115269 Eh
Thermal correction to Gibbs Free Energy 0.068255 Eh
Sum of electronic and zero-point Energies -1232.168934 Eh
Sum of electronic and thermal Energies -1232.159001 Eh
Sum of electronic and thermal Enthalpies -1232.158057 Eh
Sum of electronic and thermal Free Energies -1232.205070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2985 0.0000 0.0001 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7503 -97.3455 -77.3521 -0.0001 0.0000 -0.9207

Report data Creative Commons License
This HTML file Creative Commons License