GENERAL INFO

Title: 000094562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -927.787616010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6049 3.6446 -1.1516 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1947 -71.8756 -72.0379 -7.8157 -5.2839 0.6708

JOB |

Energies

Energy Value Units
SCF Done: -927.787609826 Eh
Zero-point correction 0.137327 Eh
Thermal correction to Energy 0.149261 Eh
Thermal correction to Enthalpy 0.150205 Eh
Thermal correction to Gibbs Free Energy 0.097171 Eh
Sum of electronic and zero-point Energies -927.650283 Eh
Sum of electronic and thermal Energies -927.638349 Eh
Sum of electronic and thermal Enthalpies -927.637405 Eh
Sum of electronic and thermal Free Energies -927.690439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7476 -3.6213 1.1413 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9893 -72.4898 -72.0552 9.0571 5.0872 1.0448

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