GENERAL INFO

Title: 000007387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 5 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: -1059.45430710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6446 4.0170 1.5208 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5948 -78.7561 -83.6676 -8.4235 8.2640 -3.7289

JOB |

Energies

Energy Value Units
SCF Done: -1059.45431532 Eh
Zero-point correction 0.109523 Eh
Thermal correction to Energy 0.122115 Eh
Thermal correction to Enthalpy 0.123059 Eh
Thermal correction to Gibbs Free Energy 0.069226 Eh
Sum of electronic and zero-point Energies -1059.344793 Eh
Sum of electronic and thermal Energies -1059.332200 Eh
Sum of electronic and thermal Enthalpies -1059.331256 Eh
Sum of electronic and thermal Free Energies -1059.385089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4753 4.0474 1.5025 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5561 -78.9532 -84.0660 -10.2522 8.4104 -3.0690

Report data Creative Commons License
This HTML file Creative Commons License