GENERAL INFO

Title: 000152440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -851.520067925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4539 -4.0709 0.0011 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7857 -54.4010 -67.2064 4.3087 0.0008 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -851.520062328 Eh
Zero-point correction 0.111464 Eh
Thermal correction to Energy 0.121291 Eh
Thermal correction to Enthalpy 0.122235 Eh
Thermal correction to Gibbs Free Energy 0.076483 Eh
Sum of electronic and zero-point Energies -851.408598 Eh
Sum of electronic and thermal Energies -851.398771 Eh
Sum of electronic and thermal Enthalpies -851.397827 Eh
Sum of electronic and thermal Free Energies -851.443580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8553 -4.6757 -0.0011 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6017 -53.9711 -67.2062 0.2821 0.0015 0.0025

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