GENERAL INFO

Title: 000007377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2 S 1
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: -890.590833615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1070 -0.7509 -2.7531 5.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2127 -66.4173 -77.9858 4.4261 -12.1965 1.2264

JOB |

Energies

Energy Value Units
SCF Done: -890.590836841 Eh
Zero-point correction 0.137447 Eh
Thermal correction to Energy 0.149193 Eh
Thermal correction to Enthalpy 0.150137 Eh
Thermal correction to Gibbs Free Energy 0.099464 Eh
Sum of electronic and zero-point Energies -890.453390 Eh
Sum of electronic and thermal Energies -890.441644 Eh
Sum of electronic and thermal Enthalpies -890.440700 Eh
Sum of electronic and thermal Free Energies -890.491373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0097 -0.7240 2.9329 5.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7599 -66.5758 -79.0484 -4.1276 -10.9595 -1.1916

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