GENERAL INFO

Title: 000187830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1024.98571056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9582 0.0351 -1.7403 1.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5401 -98.5915 -84.9860 -0.4956 11.4045 -0.3377

JOB |

Energies

Energy Value Units
SCF Done: -1024.98570501 Eh
Zero-point correction 0.156841 Eh
Thermal correction to Energy 0.170228 Eh
Thermal correction to Enthalpy 0.171172 Eh
Thermal correction to Gibbs Free Energy 0.113697 Eh
Sum of electronic and zero-point Energies -1024.828864 Eh
Sum of electronic and thermal Energies -1024.815477 Eh
Sum of electronic and thermal Enthalpies -1024.814533 Eh
Sum of electronic and thermal Free Energies -1024.872008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 0.0028 -1.7328 1.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9405 -98.6011 -84.5471 -0.0271 10.9213 0.0039

Report data Creative Commons License
This HTML file Creative Commons License