GENERAL INFO

Title: 000113121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1212.87539207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6455 -4.1406 1.6572 4.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4445 -94.3436 -109.0450 -12.9851 -7.2030 -2.9226

JOB |

Energies

Energy Value Units
SCF Done: -1212.87538883 Eh
Zero-point correction 0.153258 Eh
Thermal correction to Energy 0.169194 Eh
Thermal correction to Enthalpy 0.170139 Eh
Thermal correction to Gibbs Free Energy 0.109885 Eh
Sum of electronic and zero-point Energies -1212.722130 Eh
Sum of electronic and thermal Energies -1212.706194 Eh
Sum of electronic and thermal Enthalpies -1212.705250 Eh
Sum of electronic and thermal Free Energies -1212.765503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5763 4.2055 1.5583 4.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1191 -93.5124 -109.9132 -13.6542 7.5070 2.8923

Report data Creative Commons License
This HTML file Creative Commons License