GENERAL INFO

Title: 000254337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2S
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: -851.464637588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8699 -0.6671 0.0013 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6126 -72.2554 -64.2438 6.7475 -0.0061 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -851.464634760 Eh
Zero-point correction 0.109505 Eh
Thermal correction to Energy 0.119811 Eh
Thermal correction to Enthalpy 0.120755 Eh
Thermal correction to Gibbs Free Energy 0.072084 Eh
Sum of electronic and zero-point Energies -851.355130 Eh
Sum of electronic and thermal Energies -851.344824 Eh
Sum of electronic and thermal Enthalpies -851.343879 Eh
Sum of electronic and thermal Free Energies -851.392550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8392 0.7474 0.0015 1.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1521 -72.8166 -64.2437 5.8698 0.0036 -0.0035

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