GENERAL INFO

Title: 000079908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 4 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: -984.465321115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3383 -3.4927 -0.0012 6.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0866 -78.4952 -74.8398 2.8046 0.0129 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -984.465319770 Eh
Zero-point correction 0.107404 Eh
Thermal correction to Energy 0.119090 Eh
Thermal correction to Enthalpy 0.120034 Eh
Thermal correction to Gibbs Free Energy 0.068038 Eh
Sum of electronic and zero-point Energies -984.357916 Eh
Sum of electronic and thermal Energies -984.346230 Eh
Sum of electronic and thermal Enthalpies -984.345286 Eh
Sum of electronic and thermal Free Energies -984.397282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3672 3.4481 -0.0012 6.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2500 -77.8170 -74.8398 -3.3143 -0.0128 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License