GENERAL INFO

Title: 000170246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 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: -754.801748674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9402 -0.7746 3.3957 4.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4712 -41.0700 -43.0576 1.8405 1.2706 -0.0424

JOB |

Energies

Energy Value Units
SCF Done: -754.801742041 Eh
Zero-point correction 0.047260 Eh
Thermal correction to Energy 0.054493 Eh
Thermal correction to Enthalpy 0.055437 Eh
Thermal correction to Gibbs Free Energy 0.015905 Eh
Sum of electronic and zero-point Energies -754.754482 Eh
Sum of electronic and thermal Energies -754.747249 Eh
Sum of electronic and thermal Enthalpies -754.746305 Eh
Sum of electronic and thermal Free Energies -754.785837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8349 2.4165 -0.4777 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7919 -43.1263 -40.8062 0.5498 -0.9819 0.2619

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