GENERAL INFO

Title: 000078589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52980
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: -851.547529786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3906 -3.4312 -1.9568 3.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7934 -58.9343 -66.1232 -0.6667 2.2721 4.4600

JOB |

Energies

Energy Value Units
SCF Done: -851.547522345 Eh
Zero-point correction 0.111792 Eh
Thermal correction to Energy 0.121091 Eh
Thermal correction to Enthalpy 0.122036 Eh
Thermal correction to Gibbs Free Energy 0.076634 Eh
Sum of electronic and zero-point Energies -851.435730 Eh
Sum of electronic and thermal Energies -851.426431 Eh
Sum of electronic and thermal Enthalpies -851.425487 Eh
Sum of electronic and thermal Free Energies -851.470888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6174 -3.6833 1.3444 3.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5495 -57.8481 -66.7455 2.7401 0.1358 -3.4915

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