GENERAL INFO

Title: 000289183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2HN3O2S
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: -788.878157723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5191 -3.3105 0.0015 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8327 -57.4463 -50.6141 6.9545 -0.0020 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -788.878146202 Eh
Zero-point correction 0.041596 Eh
Thermal correction to Energy 0.048254 Eh
Thermal correction to Enthalpy 0.049199 Eh
Thermal correction to Gibbs Free Energy 0.009517 Eh
Sum of electronic and zero-point Energies -788.836551 Eh
Sum of electronic and thermal Energies -788.829892 Eh
Sum of electronic and thermal Enthalpies -788.828948 Eh
Sum of electronic and thermal Free Energies -788.868630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9177 -2.8276 0.0003 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7849 -60.3554 -50.6139 -5.1935 0.0001 0.0010

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