GENERAL INFO

Title: 000156480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -700.241710407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 1.3019 1.7739 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4693 -50.2009 -54.4151 4.8627 3.9779 -2.8079

JOB |

Energies

Energy Value Units
SCF Done: -700.241721172 Eh
Zero-point correction 0.093300 Eh
Thermal correction to Energy 0.101266 Eh
Thermal correction to Enthalpy 0.102210 Eh
Thermal correction to Gibbs Free Energy 0.059810 Eh
Sum of electronic and zero-point Energies -700.148421 Eh
Sum of electronic and thermal Energies -700.140455 Eh
Sum of electronic and thermal Enthalpies -700.139511 Eh
Sum of electronic and thermal Free Energies -700.181911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 2.1963 0.0507 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1130 -56.0397 -48.9480 6.2830 -1.7939 -1.7536

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