GENERAL INFO

Title: 000214662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH4N4O2S
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: -807.203611531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6388 2.9629 -2.1162 5.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1835 -58.9233 -56.9031 5.7392 -2.5324 -0.2810

JOB |

Energies

Energy Value Units
SCF Done: -807.203629519 Eh
Zero-point correction 0.070563 Eh
Thermal correction to Energy 0.080704 Eh
Thermal correction to Enthalpy 0.081648 Eh
Thermal correction to Gibbs Free Energy 0.033569 Eh
Sum of electronic and zero-point Energies -807.133067 Eh
Sum of electronic and thermal Energies -807.122925 Eh
Sum of electronic and thermal Enthalpies -807.121981 Eh
Sum of electronic and thermal Free Energies -807.170060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0788 -3.6364 -1.9479 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1459 -55.8370 -56.9823 6.2916 1.7325 0.7470

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