GENERAL INFO

Title: 000139402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 N 2 O 1 S 2
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: -1170.66397068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9566 -0.0002 0.0007 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4174 -80.3805 -69.8353 0.0009 -0.0027 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1170.66397068 Eh
Zero-point correction 0.038491 Eh
Thermal correction to Energy 0.048145 Eh
Thermal correction to Enthalpy 0.049089 Eh
Thermal correction to Gibbs Free Energy 0.002228 Eh
Sum of electronic and zero-point Energies -1170.625480 Eh
Sum of electronic and thermal Energies -1170.615826 Eh
Sum of electronic and thermal Enthalpies -1170.614882 Eh
Sum of electronic and thermal Free Energies -1170.661743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9566 -0.0001 -0.0007 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6005 -80.3805 -69.8353 -0.0003 0.0032 0.0001

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