GENERAL INFO

Title: 000222671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2S
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: -890.742845067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1231 -0.9180 -1.0468 2.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0800 -74.4007 -72.7315 2.8286 2.9619 0.9142

JOB |

Energies

Energy Value Units
SCF Done: -890.742890547 Eh
Zero-point correction 0.138714 Eh
Thermal correction to Energy 0.150445 Eh
Thermal correction to Enthalpy 0.151389 Eh
Thermal correction to Gibbs Free Energy 0.099963 Eh
Sum of electronic and zero-point Energies -890.604177 Eh
Sum of electronic and thermal Energies -890.592445 Eh
Sum of electronic and thermal Enthalpies -890.591501 Eh
Sum of electronic and thermal Free Energies -890.642928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 -0.9115 1.1583 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1583 -74.9368 -73.1511 -1.9102 4.2086 -0.1745

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