GENERAL INFO

Title: 000142519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -739.520409574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 1.0426 -0.2833 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9334 -61.5574 -56.0199 6.3006 6.2643 -2.0747

JOB |

Energies

Energy Value Units
SCF Done: -739.520428891 Eh
Zero-point correction 0.125060 Eh
Thermal correction to Energy 0.134325 Eh
Thermal correction to Enthalpy 0.135269 Eh
Thermal correction to Gibbs Free Energy 0.089923 Eh
Sum of electronic and zero-point Energies -739.395369 Eh
Sum of electronic and thermal Energies -739.386104 Eh
Sum of electronic and thermal Enthalpies -739.385160 Eh
Sum of electronic and thermal Free Energies -739.430505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6762 -0.6245 0.9580 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4282 -63.9042 -56.8460 -5.3179 -1.4776 -0.9841

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