GENERAL INFO

Title: 000298459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187487
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: -851.410861198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9521 0.6386 0.0092 4.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2540 -65.6791 -64.2163 8.9305 0.0268 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -851.410879704 Eh
Zero-point correction 0.109027 Eh
Thermal correction to Energy 0.119348 Eh
Thermal correction to Enthalpy 0.120292 Eh
Thermal correction to Gibbs Free Energy 0.072111 Eh
Sum of electronic and zero-point Energies -851.301853 Eh
Sum of electronic and thermal Energies -851.291532 Eh
Sum of electronic and thermal Enthalpies -851.290588 Eh
Sum of electronic and thermal Free Energies -851.338768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8304 1.2649 -0.0076 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6483 -67.6200 -64.2164 -8.4671 0.0269 0.0036

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