GENERAL INFO

Title: 000290209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180879
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: -851.536088966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0515 -3.4408 0.2262 4.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4508 -59.2093 -67.3330 -17.3030 1.6589 0.5250

JOB |

Energies

Energy Value Units
SCF Done: -851.536096832 Eh
Zero-point correction 0.112827 Eh
Thermal correction to Energy 0.122445 Eh
Thermal correction to Enthalpy 0.123389 Eh
Thermal correction to Gibbs Free Energy 0.077472 Eh
Sum of electronic and zero-point Energies -851.423270 Eh
Sum of electronic and thermal Energies -851.413652 Eh
Sum of electronic and thermal Enthalpies -851.412707 Eh
Sum of electronic and thermal Free Energies -851.458625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1945 -3.3590 0.0143 4.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9621 -59.7803 -67.1575 18.0731 -0.0179 -0.0069

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