GENERAL INFO

Title: 000123549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 2 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: -814.541909228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4844 0.2171 -0.5984 7.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6176 -52.8643 -63.0982 -6.5281 1.2622 4.1792

JOB |

Energies

Energy Value Units
SCF Done: -814.541903463 Eh
Zero-point correction 0.126537 Eh
Thermal correction to Energy 0.137194 Eh
Thermal correction to Enthalpy 0.138138 Eh
Thermal correction to Gibbs Free Energy 0.089834 Eh
Sum of electronic and zero-point Energies -814.415366 Eh
Sum of electronic and thermal Energies -814.404709 Eh
Sum of electronic and thermal Enthalpies -814.403765 Eh
Sum of electronic and thermal Free Energies -814.452070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9472 2.0686 1.9703 7.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3094 -60.9464 -62.1466 11.3244 1.8973 2.9499

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