GENERAL INFO

Title: 000125029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3 S 1
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: -1025.98493389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0935 1.2227 1.7097 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0789 -87.4302 -90.8442 3.4895 6.8280 -11.1601

JOB |

Energies

Energy Value Units
SCF Done: -1025.98495399 Eh
Zero-point correction 0.167932 Eh
Thermal correction to Energy 0.179713 Eh
Thermal correction to Enthalpy 0.180658 Eh
Thermal correction to Gibbs Free Energy 0.128389 Eh
Sum of electronic and zero-point Energies -1025.817022 Eh
Sum of electronic and thermal Energies -1025.805241 Eh
Sum of electronic and thermal Enthalpies -1025.804296 Eh
Sum of electronic and thermal Free Energies -1025.856565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 2.0738 0.8991 2.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1371 -99.4397 -80.4496 4.4786 3.2305 -7.6274

Report data Creative Commons License
This HTML file Creative Commons License