GENERAL INFO

Title: 000078281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 1 O 3 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: -870.051365011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8063 -0.4407 0.0008 1.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5862 -59.2660 -63.5208 -5.2088 -0.0044 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -870.051366571 Eh
Zero-point correction 0.075313 Eh
Thermal correction to Energy 0.084207 Eh
Thermal correction to Enthalpy 0.085151 Eh
Thermal correction to Gibbs Free Energy 0.040412 Eh
Sum of electronic and zero-point Energies -869.976054 Eh
Sum of electronic and thermal Energies -869.967159 Eh
Sum of electronic and thermal Enthalpies -869.966215 Eh
Sum of electronic and thermal Free Energies -870.010954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8013 0.4608 0.0007 1.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3919 -59.2576 -63.5208 -5.2855 0.0060 0.0008

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