GENERAL INFO

Title: 000295772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186792
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: -890.756174932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4443 -0.9569 1.5476 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8237 -78.7119 -69.9373 -0.1531 -3.8103 -1.1698

JOB |

Energies

Energy Value Units
SCF Done: -890.756189770 Eh
Zero-point correction 0.139250 Eh
Thermal correction to Energy 0.150828 Eh
Thermal correction to Enthalpy 0.151772 Eh
Thermal correction to Gibbs Free Energy 0.100616 Eh
Sum of electronic and zero-point Energies -890.616940 Eh
Sum of electronic and thermal Energies -890.605361 Eh
Sum of electronic and thermal Enthalpies -890.604417 Eh
Sum of electronic and thermal Free Energies -890.655573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4112 -1.4717 -1.1706 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2964 -77.8101 -70.1853 -0.2402 -4.0584 2.7474

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