GENERAL INFO

Title: 000253743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH6N4O2S
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: -808.493640754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2953 2.8135 -2.2280 7.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1971 -50.4241 -62.0943 -8.6962 1.3686 0.5142

JOB |

Energies

Energy Value Units
SCF Done: -808.493628465 Eh
Zero-point correction 0.096661 Eh
Thermal correction to Energy 0.106785 Eh
Thermal correction to Enthalpy 0.107729 Eh
Thermal correction to Gibbs Free Energy 0.061596 Eh
Sum of electronic and zero-point Energies -808.396967 Eh
Sum of electronic and thermal Energies -808.386844 Eh
Sum of electronic and thermal Enthalpies -808.385900 Eh
Sum of electronic and thermal Free Energies -808.432033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4883 -2.1166 -2.4363 7.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6355 -51.7892 -59.6161 -7.2228 -4.2677 3.8864

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