GENERAL INFO

Title: 000167559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 O 1 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: -567.673681815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1112 2.8018 0.0001 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6880 -26.5773 -33.3521 6.6462 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -567.673671109 Eh
Zero-point correction 0.044159 Eh
Thermal correction to Energy 0.049073 Eh
Thermal correction to Enthalpy 0.050017 Eh
Thermal correction to Gibbs Free Energy 0.016409 Eh
Sum of electronic and zero-point Energies -567.629513 Eh
Sum of electronic and thermal Energies -567.624598 Eh
Sum of electronic and thermal Enthalpies -567.623654 Eh
Sum of electronic and thermal Free Energies -567.657262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 -2.7416 0.0001 2.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8997 -29.3720 -33.3522 7.9046 0.0004 0.0001

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