GENERAL INFO

Title: 000082157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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: -828.705942188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0957 -0.6735 2.0920 2.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3466 -50.2776 -45.9018 2.5017 -5.3293 -3.2712

JOB |

Energies

Energy Value Units
SCF Done: -828.705940020 Eh
Zero-point correction 0.027504 Eh
Thermal correction to Energy 0.036464 Eh
Thermal correction to Enthalpy 0.037408 Eh
Thermal correction to Gibbs Free Energy -0.007487 Eh
Sum of electronic and zero-point Energies -828.678436 Eh
Sum of electronic and thermal Energies -828.669476 Eh
Sum of electronic and thermal Enthalpies -828.668532 Eh
Sum of electronic and thermal Free Energies -828.713427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 1.8022 1.3046 2.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7308 -45.8442 -50.6778 4.9789 2.5537 2.8841

Report data Creative Commons License
This HTML file Creative Commons License